N-cyclopropyl-N-[(1r,4r)-4-(pyridin-3-yl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

• ChemBase ID: 5260
• Molecular Formular: C24H27F3N2O2
• Molecular Mass: 432.4785896
• Monoisotopic Mass: 432.20246277
• SMILES: FC(F)(F)C(C)(O)c1ccc(cc1)C(=O)N(C1CC1)[C@@H]1CC[C@H](CC1)c1cccnc1
• Canonical SMILES: O=C(N([C@@H]1CC[C@H](CC1)c1cccnc1)C1CC1)c1ccc(cc1)C(C(F)(F)F)(O)C
• InChI: InChI=1S/C24H27F3N2O2/c1-23(31,24(25,26)27)19-8-4-17(5-9-19)22(30)29(21-12-13-21)20-10-6-16(7-11-20)18-3-2-14-28-15-18/h2-5,8-9,14-16,20-21,31H,6-7,10-13H2,1H3/t16-,20-,23-/m0/s1
• InChIKey: FLRYWTWLHWACRP-GRWTVWFQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-[(1r,4r)-4-(pyridin-3-yl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
• IUPAC Traditional name: N-cyclopropyl-N-[(1r,4r)-4-(pyridin-3-yl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
• Synonyms: N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide

Database IDs

• PubChem SID: 160968689; 99444090
• PubChem CID: 16726072

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.692678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.012234
• LogD (pH = 7.4): 4.262313
• Log P: 4.267314
• Molar Refractivity: 112.2163 cm^3
• Polarizability: 42.221237 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.23
• LOG S: -4.92
• Solubility (Water): 5.21e-03 g/l

DETAILS

DrugBank - DB07619

Drug information: experimental