Propanamide,N-[(1S,2S)-3-(4-chlorophenyl)-2-(3-cyanophenyl)-1-methylpropyl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]- (701977-09-5)

The IUPAC name of Taranabant is N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]oxypropanamide. With the CAS registry number 701977-09-5, it is also named as N-[(1S,2S)-3-(4-Chlorophenyl)-2-(3-cyanophenyl)-1-methylpropyl]-2-methyl-2-[(5-(trifluoromethyl)pyridin-2-yl)oxy]propanamide. The product's molecular formula is C₂₇H₂₅ClF₃N₃O₂ and its molecular weight is 515.95. In addition, its classification code is treatment of obesity.

The other characteristics of the product can be summarized as:(1)ACD/LogP: 6.73 ; (2)# of Rule of 5 Violations: 2 ; (3)ACD/LogD (pH 5.5): 6.73 ; (4)ACD/LogD (pH 7.4): 6.73 ; (5)ACD/BCF (pH 5.5): 76508.2 ; (6) ACD/BCF (pH 7.4): 76508.88 ; (7)ACD/KOC (pH 5.5): 108977.62 ; (8)ACD/KOC (pH 7.4): 108978.57 ; (9)H bond acceptors: 5 ; (10)H bond donors: 1 ; (11)Freely Rotating Bonds: 8 ; (12)Index of Refraction: 1.575 ; (13)Molar Refractivity: 130.87 cm³ ; (14)Molar Volume: 395.9 cm³ ; (15)Surface Tension: 51.4 dyne/cm ; (16)Density: 1.3 g/cm³ ; (17)Flash Point: 337.4 °C ; (18)Enthalpy of Vaporization: 93.74 kJ/mol ; (19)Boiling Point: 634.2 °C at 760 mmHg ; (20)Vapour Pressure: 5.46E-16 mmHg at 25 °C.

Use of Taranabant: It is a cannabinoid receptor type 1 inverse agonist being investigated as a potential treatment for obesity due to its anorectic effects.

People can use the following data to convert to the molecule structure.
(1)SMILES:N#Cc1cccc(c1)[C@H](Cc2ccc(Cl)cc2)[C@@H](NC(=O)C(Oc3ncc(cc3)C(F)(F)F)(C)C)C;
(2)InChI:InChI=1/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1.