Benzamide,N-[4-[4-(acetylamino)-4-phenyl-1-piperidinyl]-2-(3,4-dichlorophenyl)butyl]-N-methyl- (159125-41-4)

The systematic name of Saredutant is N-{4-[4-(acetylamino)-4-phenylpiperidin-1-yl]-2-(3,4-dichlorophenyl)butyl}-N-methylbenzamide. With the CAS registry number 159125-41-4, it is also named as Benzamide,N-[4-[4-(acetylamino)-4-phenyl-1-piperidinyl]-2-(3,4-dichlorophenyl)butyl]-N-methyl-. The product is a drug which acts as a NK2 receptor antagonist. Besides, it was under development by Sanofi-Aventis as a novel antidepressant and anxiolytic and made it to phase III clinical trials. In addition, its molecular formula is C₃₁H₃₅Cl₂N₃O₂ and its molecular weight is 552.53.

The other characteristics of Saredutant can be summarized as: (1)ACD/LogP: 3.44; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 47; (6)ACD/BCF (pH 7.4): 2237; (7)ACD/KOC (pH 5.5): 132; (8)ACD/KOC (pH 7.4): 6307; (9)H bond acceptors: 5; (10)H bond donors: 1; (11)Freely Rotating Bonds: 9; (12)Polar Surface Area: 52.65 Å²; (13)Index of Refraction: 1.628; (14)Molar Refractivity: 155.62 cm³; (15)Molar Volume: 438.347 cm³; (16)Polarizability: 61.693×10^-24cm³; (17)Surface Tension: 56.634 dyne/cm; (18)Density: 1.26 g/cm³; (19)Flash Point: 398.114 °C; (20)Enthalpy of Vaporization: 107.199 kJ/mol; (21)Boiling Point: 734.669 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:Clc1ccc(cc1Cl)C(CCN3CCC(c2ccccc2)(NC(=O)C)CC3)CN(C(=O)c4ccccc4)C
(2)InChI:InChI=1/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)
(3)InChIKey:PGKXDIMONUAMFR-UHFFFAOYAV
(4)Std. InChI:InChI=1S/C31H35Cl2N3O2/c1-23(37)34-31(27-11-7-4-8-12-27)16-19-36(20-17-31)18-15-26(25-13-14-28(32)29(33)21-25)22-35(2)30(38)24-9-5-3-6-10-24/h3-14,21,26H,15-20,22H2,1-2H3,(H,34,37)
(5)Std. InChIKey:PGKXDIMONUAMFR-UHFFFAOYSA-N