Product Name

  • Name

    Anacetrapib

  • EINECS 1312995-182-4
  • CAS No. 875446-37-0
  • Article Data17
  • CAS DataBase
  • Density 1.345 g/cm3
  • Solubility
  • Melting Point
  • Formula C30H25F10NO3
  • Boiling Point 555.309 °C at 760 mmHg
  • Molecular Weight 637.517
  • Flash Point 289.641 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 875446-37-0 (Anacetrapib)
  • Hazard Symbols
  • Synonyms (4S,5R)-5-[3,5-Bis(trifluoromethyl)phenyl]-3-[[4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
  • PSA 38.77000
  • LogP 9.70100

Synthetic route

2'-(chloromethyl)-4-fluoro-5-isopropyl-2-methoxy-4'-(trifluoromethyl)biphenyl

2'-(chloromethyl)-4-fluoro-5-isopropyl-2-methoxy-4'-(trifluoromethyl)biphenyl

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
875444-08-9

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
With tetra-(n-butyl)ammonium iodide; potassium carbonate In N,N-dimethyl-formamide at 60℃; for 17h;92%
Stage #1: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one With sodium hexamethyldisilazane In N,N-dimethyl-formamide at -15℃; for 1h;
Stage #2: 2'-(chloromethyl)-4-fluoro-5-isopropyl-2-methoxy-4'-(trifluoromethyl)biphenyl In N,N-dimethyl-formamide at -15 - 12℃;		88%
Stage #1: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one With sodium hexamethyldisilazane In N,N-dimethyl-formamide at -15℃; for 1h;
Stage #2: 2'-(chloromethyl)-4-fluoro-5-isopropyl-2-methoxy-4'-(trifluoromethyl)biphenyl In N,N-dimethyl-formamide at -10 - 12℃;		88%
C37H33F10NO4

C37H33F10NO4

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
With potassium hydroxide In tetrahydrofuran; methanol at 20℃; Inert atmosphere;89%
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

2'-(chloromethyl)-4-fluoro-5-isopropyl-2-methoxy-4'-(trifluoromethyl)biphenyl

2'-(chloromethyl)-4-fluoro-5-isopropyl-2-methoxy-4'-(trifluoromethyl)biphenyl

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
Stage #1: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one With sodium hexamethyldisilazane In N,N-dimethyl-formamide at -15℃; for 1.5h;
Stage #2: 2'-(chloromethyl)-4-fluoro-5-isopropyl-2-methoxy-4'-(trifluoromethyl)biphenyl In N,N-dimethyl-formamide at -15 - 12℃;		88%
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
875444-08-9

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

(4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)-[1,1'-biphenyl]-2-yl)methanol
875548-97-3

(4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)-[1,1'-biphenyl]-2-yl)methanol

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
Stage #1: [4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)-1,1'-biphenyl-2-yl]methanol With thionyl chloride In dichloromethane at 5 - 20℃;
Stage #2: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one With tetra-(n-butyl)ammonium iodide; potassium carbonate In dichloromethane at 60℃;		72%
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-iodo-5-(trifluoromethyl)benzyl]-4-methyl-1,3-oxazolidin-2-one
875446-35-8

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-iodo-5-(trifluoromethyl)benzyl]-4-methyl-1,3-oxazolidin-2-one

[4-fluoro-2-methoxy-5-(propan-2-yl)phenyl]boronic acid
875446-29-0

[4-fluoro-2-methoxy-5-(propan-2-yl)phenyl]boronic acid

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
With sodium carbonate; tetrakis(triphenylphosphine) palladium(0) In ethanol; water; benzene at 100℃; for 14h; Heating / reflux;
With potassium carbonate; palladium diacetate In water; acetone for 1h; Heating / reflux;
C34H29F10NO8(2-)*2Na(1+)

C34H29F10NO8(2-)*2Na(1+)

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
In water-d2 at 37℃; for 3.75h; pH=7.52; Sodium phosphate buffer;
1-bromo-2-(bromomethyl)-4-(trifluoromethyl)benzene
886496-63-5

1-bromo-2-(bromomethyl)-4-(trifluoromethyl)benzene

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
875444-08-9

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: sodium hydride / tetrahydrofuran / 0 °C
1.2: 0 - 20 °C
2.1: tetrakis(triphenylphosphine) palladium(0); potassium carbonate / ethanol; water; toluene / Reflux
View Scheme
[4-fluoro-2-methoxy-5-(propan-2-yl)phenyl]boronic acid
875446-29-0

[4-fluoro-2-methoxy-5-(propan-2-yl)phenyl]boronic acid

(4S,5R)-5-(3,5-bis-trifluoromethyl-phenyl)-3-(2-bromo-5-trifluoromethyl-benzyl)-4-methyl-oxazolidin-2-one
1185737-50-1

(4S,5R)-5-(3,5-bis-trifluoromethyl-phenyl)-3-(2-bromo-5-trifluoromethyl-benzyl)-4-methyl-oxazolidin-2-one

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In ethanol; water; toluene Suzuki coupling; Reflux;
1-(2-fluoro-4-methoxyphenyl)-1-ethanone
74457-86-6

1-(2-fluoro-4-methoxyphenyl)-1-ethanone

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
Multi-step reaction with 7 steps
1.1: tetrahydrofuran / 1 h / -15 - 0 °C
2.1: hydrogenchloride; hydrogen / palladium 10% on activated carbon / ethanol; water / 1 h / 40 °C / 775.74 Torr
3.1: N-Bromosuccinimide / acetonitrile / 35 °C
4.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
4.2: Inert atmosphere
5.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 24 h / 35 °C / Inert atmosphere
6.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 0 - 20 °C
7.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
7.2: -15 - 12 °C
View Scheme
Multi-step reaction with 7 steps
1.1: tetrahydrofuran / 1 h / -15 - 0 °C
2.1: hydrogenchloride; hydrogen / palladium 10% on activated carbon / ethanol; water / 1 h / 40 °C / 775.74 Torr
3.1: N-Bromosuccinimide / acetonitrile / 35 °C
4.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
4.2: Inert atmosphere
5.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 30 - 45 °C / Inert atmosphere
6.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 0 - 20 °C
7.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
7.2: -15 - 12 °C
View Scheme
Multi-step reaction with 7 steps
1.1: tetrahydrofuran / 1 h / -15 - 0 °C
2.1: N-Bromosuccinimide / acetonitrile / 60 °C
3.1: trifluoroacetic acid; 1,1,3,3-Tetramethyldisiloxane / 1,2-dichloro-ethane / 0.25 h / -20 - -10 °C
4.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
4.2: 1 h / 15 - 20 °C / pH 2
5.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere
6.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
7.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
7.2: -10 - 12 °C
View Scheme
2-(2-fluoro-4-methoxyphenyl)-2-isopropanol
96826-25-4

2-(2-fluoro-4-methoxyphenyl)-2-isopropanol

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1.1: hydrogenchloride; hydrogen / palladium 10% on activated carbon / ethanol; water / 1 h / 40 °C / 775.74 Torr
2.1: N-Bromosuccinimide / acetonitrile / 35 °C
3.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
3.2: Inert atmosphere
4.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 24 h / 35 °C / Inert atmosphere
5.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 0 - 20 °C
6.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
6.2: -15 - 12 °C
View Scheme
Multi-step reaction with 6 steps
1.1: hydrogenchloride; hydrogen / palladium 10% on activated carbon / ethanol; water / 1 h / 40 °C / 775.74 Torr
2.1: N-Bromosuccinimide / acetonitrile / 35 °C
3.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
3.2: Inert atmosphere
4.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 30 - 45 °C / Inert atmosphere
5.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 0 - 20 °C
6.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
6.2: -15 - 12 °C
View Scheme
Multi-step reaction with 6 steps
1.1: hydrogenchloride; hydrogen / palladium 10% on activated carbon / ethanol; water / 1 h / 40 °C / 775.74 Torr
2.1: N-Bromosuccinimide / acetonitrile / 35 °C
3.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
3.2: 1 h / 15 - 20 °C / pH 2
4.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere
5.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
6.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
6.2: -10 - 12 °C
View Scheme
[4-fluoro-2-methoxy-5-(propan-2-yl)phenyl]boronic acid
875446-29-0

[4-fluoro-2-methoxy-5-(propan-2-yl)phenyl]boronic acid

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 24 h / 35 °C / Inert atmosphere
2.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 0 - 20 °C
3.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
3.2: -15 - 12 °C
View Scheme
Multi-step reaction with 3 steps
1.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 30 - 45 °C / Inert atmosphere
2.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 0 - 20 °C
3.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
3.2: -15 - 12 °C
View Scheme
Multi-step reaction with 3 steps
1.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere
2.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
3.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
3.2: -10 - 12 °C
View Scheme
2-(2-fluoro-4-methoxyphenyl)isopropane

2-(2-fluoro-4-methoxyphenyl)isopropane

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: N-Bromosuccinimide / acetonitrile / 35 °C
2.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
2.2: Inert atmosphere
3.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 24 h / 35 °C / Inert atmosphere
4.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 0 - 20 °C
5.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
5.2: -15 - 12 °C
View Scheme
Multi-step reaction with 5 steps
1.1: N-Bromosuccinimide / acetonitrile / 35 °C
2.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
2.2: Inert atmosphere
3.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 30 - 45 °C / Inert atmosphere
4.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 0 - 20 °C
5.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
5.2: -15 - 12 °C
View Scheme
Multi-step reaction with 5 steps
1.1: N-Bromosuccinimide / acetonitrile / 35 °C
2.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
2.2: 1 h / 15 - 20 °C / pH 2
3.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere
4.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
5.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
5.2: -10 - 12 °C
View Scheme
1-bromo-4-fluoro-2-methoxy-5-(propan-2-yl)-benzene
944317-92-4

1-bromo-4-fluoro-2-methoxy-5-(propan-2-yl)-benzene

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
1.2: Inert atmosphere
2.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 24 h / 35 °C / Inert atmosphere
3.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 0 - 20 °C
4.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
4.2: -15 - 12 °C
View Scheme
Multi-step reaction with 4 steps
1.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
1.2: Inert atmosphere
2.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 30 - 45 °C / Inert atmosphere
3.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 0 - 20 °C
4.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
4.2: -15 - 12 °C
View Scheme
Multi-step reaction with 4 steps
1.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
1.2: 1 h / 15 - 20 °C / pH 2
2.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere
3.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
4.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
4.2: -10 - 12 °C
View Scheme
(4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)-[1,1'-biphenyl]-2-yl)methanol
875548-97-3

(4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)-[1,1'-biphenyl]-2-yl)methanol

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 0 - 20 °C
2.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
2.2: -15 - 12 °C
View Scheme
Multi-step reaction with 2 steps
1.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
2.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
2.2: -10 - 12 °C
View Scheme
Multi-step reaction with 2 steps
1.1: thionyl chloride / N,N-dimethyl-formamide / 10 - 20 °C
2.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
2.2: -10 °C
View Scheme
Multi-step reaction with 4 steps
1: Dess-Martin periodane / dichloromethane / 2 h / 20 °C
2: isopropyl alcohol / 2 h / 35 - 40 °C
3: sodium tetrahydroborate / methanol / 2 h / 20 °C
4: tetrahydrofuran; N,N-dimethyl-formamide / 2 h / 70 - 75 °C
View Scheme
Multi-step reaction with 2 steps
1: thionyl chloride; N,N-dimethyl-formamide / 10 - 15 °C
2: potassium carbonate; tetra-(n-butyl)ammonium iodide / N,N-dimethyl-formamide / 17 h / 60 °C
View Scheme
2,4-difluorobromobenzene
348-57-2

2,4-difluorobromobenzene

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
Multi-step reaction with 8 steps
1.1: tetrahydrofuran / 5 h / 65 - 68 °C
2.1: aluminum (III) chloride / 1,2-dichloro-ethane / 1 h / -10 - 5 °C
3.1: tetrahydrofuran / 1 h / -15 - 0 °C
4.1: trifluoroacetic acid; 1,1,3,3-Tetramethyldisiloxane / 1,2-dichloro-ethane / 0.25 h / -20 - -10 °C
5.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
5.2: 1 h / 15 - 20 °C / pH 2
6.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere
7.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
8.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
8.2: -10 - 12 °C
View Scheme
Multi-step reaction with 8 steps
1.1: tetrahydrofuran / 5 h / 65 - 68 °C
2.1: aluminum (III) chloride / 1,2-dichloro-ethane / 1 h / -10 - 5 °C
3.1: tetrahydrofuran / 1 h / -15 - 0 °C
4.1: trifluoroacetic acid; 1,1,3,3-Tetramethyldisiloxane / 1,2-dichloro-ethane / 0.25 h / -20 - -10 °C
5.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
5.2: 1 h / 15 - 20 °C / pH 2
6.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere
7.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
8.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
8.2: -10 - 12 °C
View Scheme
Multi-step reaction with 9 steps
1.1: tetrahydrofuran / 5 h / 65 - 68 °C
2.1: aluminum (III) chloride / 1,2-dichloro-ethane / 1 h / -10 - 5 °C
3.1: tetrahydrofuran / 1 h / -15 - 0 °C
4.1: sulfuric acid / 12 h / Reflux
5.1: hydrogen; hydrogen bromide / 5%-palladium/activated carbon / water; methanol / 0.25 h / 20 °C / 3102.97 Torr / Inert atmosphere
6.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
6.2: 1 h / 15 - 20 °C / pH 2
7.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere
8.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
9.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
9.2: -10 - 12 °C
View Scheme
1-bromo-4-fluoro-2-methoxybenzene
450-88-4

1-bromo-4-fluoro-2-methoxybenzene

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
Multi-step reaction with 7 steps
1.1: aluminum (III) chloride / 1,2-dichloro-ethane / 1 h / -10 - 5 °C
2.1: tetrahydrofuran / 1 h / -15 - 0 °C
3.1: trifluoroacetic acid; 1,1,3,3-Tetramethyldisiloxane / 1,2-dichloro-ethane / 0.25 h / -20 - -10 °C
4.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
4.2: 1 h / 15 - 20 °C / pH 2
5.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere
6.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
7.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
7.2: -10 - 12 °C
View Scheme
Multi-step reaction with 7 steps
1.1: aluminum (III) chloride / 1,2-dichloro-ethane / 1 h / -10 - 5 °C
2.1: tetrahydrofuran / 1 h / -15 - 0 °C
3.1: trifluoroacetic acid; 1,1,3,3-Tetramethyldisiloxane / 1,2-dichloro-ethane / 0.25 h / -20 - -10 °C
4.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
4.2: 1 h / 15 - 20 °C / pH 2
5.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere
6.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
7.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
7.2: -10 - 12 °C
View Scheme
Multi-step reaction with 8 steps
1.1: aluminum (III) chloride / 1,2-dichloro-ethane / 1 h / -10 - 5 °C
2.1: tetrahydrofuran / 1 h / -15 - 0 °C
3.1: sulfuric acid / 12 h / Reflux
4.1: hydrogen; hydrogen bromide / 5%-palladium/activated carbon / water; methanol / 0.25 h / 20 °C / 3102.97 Torr / Inert atmosphere
5.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
5.2: 1 h / 15 - 20 °C / pH 2
6.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere
7.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
8.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
8.2: -10 - 12 °C
View Scheme
1-(5-bromo-2-fluoro-4-methoxyphenyl)ethan-1-one
914221-54-8

1-(5-bromo-2-fluoro-4-methoxyphenyl)ethan-1-one

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1.1: tetrahydrofuran / 1 h / -15 - 0 °C
2.1: trifluoroacetic acid; 1,1,3,3-Tetramethyldisiloxane / 1,2-dichloro-ethane / 0.25 h / -20 - -10 °C
3.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
3.2: 1 h / 15 - 20 °C / pH 2
4.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere
5.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
6.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
6.2: -10 - 12 °C
View Scheme
Multi-step reaction with 6 steps
1.1: tetrahydrofuran / 1 h / -15 - 0 °C
2.1: trifluoroacetic acid; 1,1,3,3-Tetramethyldisiloxane / 1,2-dichloro-ethane / 0.25 h / -20 - -10 °C
3.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
3.2: 1 h / 15 - 20 °C / pH 2
4.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere
5.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
6.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
6.2: -10 - 12 °C
View Scheme
Multi-step reaction with 7 steps
1.1: tetrahydrofuran / 1 h / -15 - 0 °C
2.1: sulfuric acid / 12 h / Reflux
3.1: hydrogen; hydrogen bromide / 5%-palladium/activated carbon / water; methanol / 0.25 h / 20 °C / 3102.97 Torr / Inert atmosphere
4.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
4.2: 1 h / 15 - 20 °C / pH 2
5.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere
6.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
7.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
7.2: -10 - 12 °C
View Scheme
(4'-fluoro-2'-methoxy-5'-(prop-1-en-2-yl)-4-(trifluoromethyl)biphenyl-2-yl)methanol
1383814-85-4

(4'-fluoro-2'-methoxy-5'-(prop-1-en-2-yl)-4-(trifluoromethyl)biphenyl-2-yl)methanol

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: hydrogen / 5%-palladium/activated carbon / methanol / 20 °C / 1551.49 Torr / Inert atmosphere
2.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
3.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
3.2: -10 - 12 °C
View Scheme
Multi-step reaction with 3 steps
1: hydrogen; 5%-palladium/activated carbon / methanol / 20 °C / 1551.49 Torr
2: thionyl chloride / N,N-dimethyl-formamide / 5 h / 10 - 20 °C
3: sodium hexamethyldisilazane / N,N-dimethyl-formamide / -15 - 12 °C
View Scheme
2-(5-bromo-2-fluoro-4-methoxyphenyl)propan-2-ol
958029-46-4

2-(5-bromo-2-fluoro-4-methoxyphenyl)propan-2-ol

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: trifluoroacetic acid; 1,1,3,3-Tetramethyldisiloxane / 1,2-dichloro-ethane / 0.25 h / -20 - -10 °C
2.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
2.2: 1 h / 15 - 20 °C / pH 2
3.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere
4.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
5.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
5.2: -10 - 12 °C
View Scheme
Multi-step reaction with 5 steps
1.1: trifluoroacetic acid; 1,1,3,3-Tetramethyldisiloxane / 1,2-dichloro-ethane / 0.25 h / -20 - -10 °C
2.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
2.2: 1 h / 15 - 20 °C / pH 2
3.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere
4.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
5.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
5.2: -10 - 12 °C
View Scheme
Multi-step reaction with 6 steps
1.1: sulfuric acid / 12 h / Reflux
2.1: hydrogen; hydrogen bromide / 5%-palladium/activated carbon / water; methanol / 0.25 h / 20 °C / 3102.97 Torr / Inert atmosphere
3.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
3.2: 1 h / 15 - 20 °C / pH 2
4.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere
5.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
6.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
6.2: -10 - 12 °C
View Scheme
1-bromo-4-fluoro-2-methoxy-5-(1-methylvinyl)benzene
1383814-82-1

1-bromo-4-fluoro-2-methoxy-5-(1-methylvinyl)benzene

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: hydrogen; hydrogen bromide / 5%-palladium/activated carbon / water; methanol / 0.25 h / 20 °C / 3102.97 Torr / Inert atmosphere
2.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
2.2: 1 h / 15 - 20 °C / pH 2
3.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere
4.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
5.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
5.2: -10 - 12 °C
View Scheme
Multi-step reaction with 5 steps
1.1: hydrogen; hydrogen bromide / 5%-palladium/activated carbon / water; methanol / 0.25 h / 20 °C / 3102.97 Torr / Inert atmosphere
2.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
2.2: 1 h / 15 - 20 °C / pH 2
3.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere
4.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
5.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
5.2: -10 - 12 °C
View Scheme
Multi-step reaction with 5 steps
1.1: n-butyllithium / toluene; hexane; tetrahydrofuran / -80 - -35 °C / Inert atmosphere
1.2: -35 °C
2.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere
3.1: hydrogen / 5%-palladium/activated carbon / methanol / 20 °C / 1551.49 Torr / Inert atmosphere
4.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
5.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
5.2: -10 - 12 °C
View Scheme
4-fluoro-2-methoxy-5-(2-propenyl)phenylboronic acid
1383814-83-2

4-fluoro-2-methoxy-5-(2-propenyl)phenylboronic acid

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere
2.1: hydrogen / 5%-palladium/activated carbon / methanol / 20 °C / 1551.49 Torr / Inert atmosphere
3.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
4.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
4.2: -10 - 12 °C
View Scheme
Multi-step reaction with 4 steps
1.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere
2.1: hydrogen / 5%-palladium/activated carbon / methanol / 20 °C / 1551.49 Torr / Inert atmosphere
3.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
4.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
4.2: -10 - 12 °C
View Scheme
Multi-step reaction with 4 steps
1.1: hydrogen / 5%-palladium/activated carbon / methanol / 0.5 h / 20 °C / 1292.9 Torr / Inert atmosphere
2.1: potassium carbonate / (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / water; tetrahydrofuran / 32 h / 20 - 45 °C / Inert atmosphere
3.1: N,N-dimethyl-formamide; thionyl chloride / 5 h / 10 - 20 °C
4.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
4.2: -10 - 12 °C
View Scheme
2-fluoro-4-methoxy-1-(prop-1-en-2-yl)benzene
875446-55-2

2-fluoro-4-methoxy-1-(prop-1-en-2-yl)benzene

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: hydrogen / palladium on activated carbon / methanol / 50 °C / 2250.23 Torr / Inert atmosphere
1.2: 40 °C
2.1: n-butyllithium / toluene; hexane / -80 - -55 °C / Inert atmosphere
2.3: 1 h / 15 - 20 °C / pH 2
3.1: potassium carbonate / dichloro[1,1'-bis(di-t-butylphosphino)ferrocene]palladium(II) / water; tetrahydrofuran / 32 h / 35 - 45 °C / Inert atmosphere
4.1: thionyl chloride / N,N-dimethyl-formamide / 10 - 20 °C
5.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
5.2: -10 °C
View Scheme
C10H12BrFMgO
1383676-72-9

C10H12BrFMgO

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: toluene; tetrahydrofuran / 5 - 10 °C
1.3: 15 - 20 °C / pH 2
2.1: potassium carbonate / dichloro[1,1'-bis(di-t-butylphosphino)ferrocene]palladium(II) / water; tetrahydrofuran / 32 h / 35 - 45 °C / Inert atmosphere
3.1: thionyl chloride / N,N-dimethyl-formamide / 10 - 20 °C
4.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / 1 h / -15 °C
4.2: -10 °C
View Scheme
C9H11I2NO

C9H11I2NO

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 12 h / 0 - 20 °C / Inert atmosphere
2.1: copper(l) chloride; potassium tert-butylate; 1,10-Phenanthroline / N,N-dimethyl-formamide / 1 h / 20 °C / Inert atmosphere
2.2: 18 h / 50 °C / Inert atmosphere
3.1: sodium hexamethyldisilazane / tetrahydrofuran; N,N-dimethyl-formamide / 1 h / -20 °C / Inert atmosphere
3.2: 18 h / 20 °C
View Scheme
(4S,5R)-5-(3,5-diiodophenyl)-4-methyloxazolidin-2-one

(4S,5R)-5-(3,5-diiodophenyl)-4-methyloxazolidin-2-one

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: copper(l) chloride; potassium tert-butylate; 1,10-Phenanthroline / N,N-dimethyl-formamide / 1 h / 20 °C / Inert atmosphere
1.2: 18 h / 50 °C / Inert atmosphere
2.1: sodium hexamethyldisilazane / tetrahydrofuran; N,N-dimethyl-formamide / 1 h / -20 °C / Inert atmosphere
2.2: 18 h / 20 °C
View Scheme
(1R,2S)-1-(3,5-diiodophenyl)-2-nitropropan-1-ol

(1R,2S)-1-(3,5-diiodophenyl)-2-nitropropan-1-ol

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: hydrogenchloride; zinc / 1 h / 0 °C / Inert atmosphere
2.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 12 h / 0 - 20 °C / Inert atmosphere
3.1: copper(l) chloride; potassium tert-butylate; 1,10-Phenanthroline / N,N-dimethyl-formamide / 1 h / 20 °C / Inert atmosphere
3.2: 18 h / 50 °C / Inert atmosphere
4.1: sodium hexamethyldisilazane / tetrahydrofuran; N,N-dimethyl-formamide / 1 h / -20 °C / Inert atmosphere
4.2: 18 h / 20 °C
View Scheme
3,5-diiodobenzaldehyde
17352-25-9

3,5-diiodobenzaldehyde

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: / tetrahydrofuran / 20 h / -60 - 20 °C / Inert atmosphere
2.1: hydrogenchloride; zinc / 1 h / 0 °C / Inert atmosphere
3.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 12 h / 0 - 20 °C / Inert atmosphere
4.1: copper(l) chloride; potassium tert-butylate; 1,10-Phenanthroline / N,N-dimethyl-formamide / 1 h / 20 °C / Inert atmosphere
4.2: 18 h / 50 °C / Inert atmosphere
5.1: sodium hexamethyldisilazane / tetrahydrofuran; N,N-dimethyl-formamide / 1 h / -20 °C / Inert atmosphere
5.2: 18 h / 20 °C
View Scheme
Multi-step reaction with 5 steps
1.1: / tetrahydrofuran / 64 h / -60 °C
2.1: hydrogenchloride; zinc / 1 h / 0 °C / Inert atmosphere
3.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 12 h / 0 - 20 °C / Inert atmosphere
4.1: copper(l) chloride; potassium tert-butylate; 1,10-Phenanthroline / N,N-dimethyl-formamide / 1 h / 20 °C / Inert atmosphere
4.2: 18 h / 50 °C / Inert atmosphere
5.1: sodium hexamethyldisilazane / tetrahydrofuran; N,N-dimethyl-formamide / 1 h / -20 °C / Inert atmosphere
5.2: 18 h / 20 °C
View Scheme
2-(3-(trifluoromethyl)phenyl)-4,5-dihydrooxazole
851513-74-1

2-(3-(trifluoromethyl)phenyl)-4,5-dihydrooxazole

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1.1: potassium phosphate; potassium acetate; triphenylphosphine; dichloro(benzene)ruthenium(II) dimer / 1-methyl-pyrrolidin-2-one / 42 h / 110 - 130 °C / Inert atmosphere
2.1: N-ethyl-N,N-diisopropylamine; methyl chloroformate / tetrahydrofuran / 0.75 h / 62 °C
2.2: 13 h / 0 - 20 °C
3.1: thionyl chloride / N,N-dimethyl-formamide / 5 h / 10 - 20 °C
4.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / -15 - 12 °C
View Scheme
3-trifluoromethylbenzonitrile
368-77-4

3-trifluoromethylbenzonitrile

anacetrapib
875446-37-0

anacetrapib

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1.1: calcium chloride / 5,5-dimethyl-1,3-cyclohexadiene / 24 h / 125 °C / Inert atmosphere
2.1: potassium phosphate; potassium acetate; triphenylphosphine; dichloro(benzene)ruthenium(II) dimer / 1-methyl-pyrrolidin-2-one / 42 h / 110 - 130 °C / Inert atmosphere
3.1: N-ethyl-N,N-diisopropylamine; methyl chloroformate / tetrahydrofuran / 0.75 h / 62 °C
3.2: 13 h / 0 - 20 °C
4.1: thionyl chloride / N,N-dimethyl-formamide / 5 h / 10 - 20 °C
5.1: sodium hexamethyldisilazane / N,N-dimethyl-formamide / -15 - 12 °C
View Scheme
anacetrapib
875446-37-0

anacetrapib

(4S,5R)-5-(3,5-bis(trifluoromethyl)phenyl)-3-((4'-fluoro-5'-isopropyl-2'-hydroxy-4-(trifluoromethyl)biphenyl-2-yl)methyl)-4-methyl-1,3-oxazolidin-2-one
875550-05-3

(4S,5R)-5-(3,5-bis(trifluoromethyl)phenyl)-3-((4'-fluoro-5'-isopropyl-2'-hydroxy-4-(trifluoromethyl)biphenyl-2-yl)methyl)-4-methyl-1,3-oxazolidin-2-one

Conditions
ConditionsYield
Stage #1: anacetrapib With boron tribromide In dichloromethane at 15 - 16℃; for 1h;
Stage #2: With water In dichloromethane		60%
anacetrapib
875446-37-0

anacetrapib

(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[({2-[4-fluoro-2-methoxy-5-(propan-2-yl)phenyl]-5-(trifluoromethyl)phenyl}methyl)amino]propan-1-ol
1220703-07-0

(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[({2-[4-fluoro-2-methoxy-5-(propan-2-yl)phenyl]-5-(trifluoromethyl)phenyl}methyl)amino]propan-1-ol

Conditions
ConditionsYield
With water; potassium hydroxide In isopropyl alcohol at 75℃; Sealed tube;

MK-0859 Specification

The MK-0859 is an organic compound with the formula C30H25F10NO3. The IUPAC name of this chemical is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one. With the CAS registry number 875446-37-0, it is also named as Mk-0859.

Physical properties about MK-0859 are: (1)ACD/LogP: 7.28; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 9; (4)ACD/LogD (pH 7.4): 9; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 1475720; (8)ACD/KOC (pH 7.4): 1475720; (9)#H bond acceptors: 4; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 38.77 Å2; (12)Index of Refraction: 1.494; (13)Molar Refractivity: 137.845 cm3; (14)Molar Volume: 473.897 cm3; (15)Polarizability: 54.646×10-24cm3; (16)Surface Tension: 33.07 dyne/cm; (17)Density: 1.345 g/cm3; (18)Flash Point: 289.641 °C; (19)Enthalpy of Vaporization: 83.659 kJ/mol; (20)Boiling Point: 555.309 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2O[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@@H](N2Cc4c(c3cc(c(F)cc3OC)C(C)C)ccc(c4)C(F)(F)F)C
(2)InChI: InChI=1/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1
(3)InChIKey: MZZLGJHLQGUVPN-HAWMADMCBN
(4)Std. InChI: InChI=1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1
(5)Std. InChIKey: MZZLGJHLQGUVPN-HAWMADMCSA-N

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