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701977-09-5

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Basic Information
CAS No.: 701977-09-5
Name: N-[(1S,2S)-3-(4-Chlorophenyl)-2-(3-cyanophenyl)-1-methylpropyl]-2-methyl-2-[(5-(trifluoromethyl)pyridin-2-yl)oxy]propanamide( MK 0364)
Article Data: 10
Molecular Structure:
Molecular Structure of 701977-09-5 (N-[(1S,2S)-3-(4-Chlorophenyl)-2-(3-cyanophenyl)-1-methylpropyl]-2-methyl-2-[(5-(trifluoromethyl)pyridin-2-yl)oxy]propanamide( MK 0364))
Formula: C27H25ClF3N3O2
Molecular Weight: 515.963
Synonyms: MK 0364;N-[(1S,2S)-3-(4-Chlorophenyl)-2-(3-cyanophenyl)-1-methylpropyl]-2-methyl-2-[(5-(trifluoromethyl)pyridin-2-yl)oxy]propanamide;N-[(1S,2S)-3-(4-Chlorophenyl)-2-(3-cyanophenyl)-1-methylpropyl]-2-methyl-2-[[5-(trifluoromethyl)pyridin-2-yl]oxy]propanamide;Taranabant;
Density: 1.3 g/cm3
Melting Point: 106.0-106.3 °C
Boiling Point: 634.2 °C at 760 mmHg
Flash Point: 337.4 °C
PSA: 75.01000
LogP: 6.70498
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Specification

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.