2(1H)-Isoquinolineacetamide,3,4-dihydro-6,7-dimethoxy-N-methyl-a-phenyl-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-, (aR,1S)- (871224-64-5)

The Almorexant with cas registry number of 871224-64-5, belongs to the following product categorie: API intermediates. It has the systematic name of (2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenyl-acetamide. And its IUPAC name is 2-[(1S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenylacetamide.

Physical properties about this chemical are: (1)ACD/LogP: 5.89; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 5.87; (4)ACD/LogD (pH 7.4): 5.89; (5)#H bond acceptors: 5; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 8; (8)Polar Surface Area: 50.8 Å²; (9)Index of Refraction: 1.553; (10)Molar Refractivity: 136.2 cm³; (11)Molar Volume: 425.1 cm³; (12)Polarizability: 53.99×10^-24cm³; (13)Surface Tension: 40.9 dyne/cm; (14)Enthalpy of Vaporization: 91.95 kJ/mol; (15)Vapour Pressure: 2.56E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: FC(F)(F)c1ccc(cc1)CC[C@H]2c4cc(OC)c(cc4CCN2[C@H](c3ccccc3)C(=O)NC)OC;
(2)InChI: InChI=1/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1;
(3)InChIKey: DKMACHNQISHMDN-RPLLCQBOBT;
(4)Std. InChI: InChI=1S/C29H31F3N2O3/c1-33-28(35)27(20-7-5-4-6-8-20)34-16-15-21-17-25(36-2)26(37-3)18-23(21)24(34)14-11-19-9-12-22(13-10-19)29(30,31)32/h4-10,12-13,17-18,24,27H,11,14-16H2,1-3H3,(H,33,35)/t24-,27+/m0/s1;
(5)Std. InChIKey: DKMACHNQISHMDN-RPLLCQBOSA-N