Product Name

  • Name

    Avagacestat (BMS-708163)

  • EINECS
  • CAS No. 1146699-66-2
  • Article Data3
  • CAS DataBase
  • Density 1.488 g/cm3
  • Solubility
  • Melting Point
  • Formula C20H17ClF4N4O4S
  • Boiling Point 652.258 °C at 760 mmHg
  • Molecular Weight 520.892
  • Flash Point 348.273 °C
  • Transport Information
  • Appearance White to off-white solid
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 1146699-66-2 (Avagacestat (BMS-708163))
  • Hazard Symbols
  • Synonyms (2R)-2-[N-[(4-Chlorophenyl)sulfonyl]-N-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-trifluoropentanamide;(2R)-2-[(4-chlorophenyl)sulfonyl-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-trifluoro-pentanamide;
  • PSA 127.77000
  • LogP 5.69750

BMS-708163 Specification

The (2R)-2-[N-[(4-Chlorophenyl)sulfonyl]-N-[2-fluoro-4-(1,2,4-oxadiazol-3-yl)benzyl]amino]-5,5,5-trifluoropentanamide, with the CAS registry number 1146699-66-2, has the systematic name of (2R)-2-[(4-chlorophenyl)sulfonyl-[[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-trifluoro-pentanamide. And the molecular formula of the chemical is C20H17ClF4N4O4S.

The characteristics of (2R)-2-[N-[(4-Chlorophenyl)sulfonyl]-N-[2-fluoro-4-(1,2,4-oxadiazol-3-yl)benzyl]amino]-5,5,5-trifluoropentanamide are as followings: (1)ACD/LogP: 3.97; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.969; (4)ACD/LogD (pH 7.4): 3.969; (5)ACD/BCF (pH 5.5): 612.08; (6)ACD/BCF (pH 7.4): 612.08; (7)ACD/KOC (pH 5.5): 3438.742; (8)ACD/KOC (pH 7.4): 3438.744; (9)#H bond acceptors: 8#H bond donors: 2; (10)#Freely Rotating Bonds: 9; (11)Polar Surface Area: 127.77 Å2; (12)Index of Refraction: 1.564; (13)Molar Refractivity: 113.758 cm3; (14)Molar Volume: 349.952 cm3; (15)Polarizability: 45.097×10-24cm3; (16)Surface Tension: 52.799 dyne/cm; (17)Density: 1.488 g/cm3; (18)Flash Point: 348.273 °C; (19)Enthalpy of Vaporization: 96.106 kJ/mol; (20)Boiling Point: 652.258 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1cc(ccc1S(=O)(=O)N(Cc2ccc(cc2F)c3ncon3)[C@H](CCC(F)(F)F)C(=O)N)Cl
(2)InChI: InChI=1/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/t17-/m1/s1
(3)InChIKey: XEAOPVUAMONVLA-QGZVFWFLBJ

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