NVP-LDE225

The [1,1'-Biphenyl]-3-carboxamide, N-[6-[(2R,6S)-2,6-Dimethyl-4-morpholinyl]-3-pyridinyl]-2-methyl-4'-(trifluoromethoxy)-, rel, with the CAS registry number 956697-53-3, is also known as NVP-LDE225. This chemical's molecular formula is C₂₆H₂₆F₃N₃O₃ and molecular weight is 485.4981. What's more, its systematic name is N-[6-[(2S,6R)-2,6-Dimethylmorpholin-4-yl]-3-pyridyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide.

Physical properties about [1,1'-Biphenyl]-3-carboxamide, N-[6-[(2R,6S)-2,6-Dimethyl-4-morpholinyl]-3-pyridinyl]-2-methyl-4'-(trifluoromethoxy)-, rel are: (1)ACD/LogP: 6.39; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.363; (4)ACD/LogD (pH 7.4): 6.381; (5)ACD/BCF (pH 5.5): 39840.66; (6)ACD/BCF (pH 7.4): 41498.094; (7)ACD/KOC (pH 5.5): 67244.273; (8)ACD/KOC (pH 7.4): 70041.742; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 63.69 Å²; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 126.698 cm³; (15)Molar Volume: 386.776 cm³; (16)Polarizability: 50.227×10^-24 cm³; (17)Surface Tension: 43.077 dyne/cm; (18)Density: 1.255 g/cm³; (19)Flash Point: 283.113 °C; (20)Enthalpy of Vaporization: 82.314 kJ/mol; (21)Boiling Point: 544.516 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1c(cccc1C(=O)Nc2ccc(nc2)N3C[C@H](O[C@H](C3)C)C)c4ccc(cc4)OC(F)(F)F
(2)InChI: InChI=1/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+
(3)InChIKey: InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+.