2-{[(6-oxo-1,6-dihydropyridin-3-yl)methyl]amino}-N-[4-propyl-3-(trifluoromethyl)phenyl]benzamide

• ChemBase ID: 5464
• Molecular Formular: C23H22F3N3O2
• Molecular Mass: 429.4348896
• Monoisotopic Mass: 429.16641162
• SMILES: C(=O)(c1ccccc1NCc1ccc(=O)[nH]c1)Nc1ccc(CCC)c(c1)C(F)(F)F
• Canonical SMILES: CCCc1ccc(cc1C(F)(F)F)NC(=O)c1ccccc1NCc1ccc(=O)[nH]c1
• InChI: InChI=1S/C23H22F3N3O2/c1-2-5-16-9-10-17(12-19(16)23(24,25)26)29-22(31)18-6-3-4-7-20(18)27-13-15-8-11-21(30)28-14-15/h3-4,6-12,14,27H,2,5,13H2,1H3,(H,28,30)(H,29,31)
• InChIKey: SHSORWZDEKFFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(6-oxo-1,6-dihydropyridin-3-yl)methyl]amino}-N-[4-propyl-3-(trifluoromethyl)phenyl]benzamide
• IUPAC Traditional name: 2-{[(6-oxo-1H-pyridin-3-yl)methyl]amino}-N-[4-propyl-3-(trifluoromethyl)phenyl]benzamide
• Synonyms: 2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-PROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE

Database IDs

• PubChem SID: 160968892; 99444302
• PubChem CID: 10477723

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.117451
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.966162
• LogD (pH = 7.4): 4.9662676
• Log P: 4.966345
• Molar Refractivity: 117.8429 cm^3
• Polarizability: 41.577885 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.06
• LOG S: -5.5
• Solubility (Water): 1.37e-03 g/l

DETAILS

DrugBank - DB07831

Drug information: experimental