6-chloro-N-[(3,5-dimethoxyphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase ID: 96110
• Molecular Formular: C16H14ClF3N2O3
• Molecular Mass: 374.7421696
• Monoisotopic Mass: 374.06450466
• SMILES: n1cc(c(cc1Cl)C(F)(F)F)C(=O)NCc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2cnc(cc2C(F)(F)F)Cl)cc(c1)OC
• InChI: InChI=1S/C16H14ClF3N2O3/c1-24-10-3-9(4-11(5-10)25-2)7-22-15(23)12-8-21-14(17)6-13(12)16(18,19)20/h3-6,8H,7H2,1-2H3,(H,22,23)
• InChIKey: KZDNXLSEDSKNLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-[(3,5-dimethoxyphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-[(3,5-dimethoxyphenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• Synonyms: 6-Chloro-N-(3,5-dimethoxybenzyl)-4-(trifluoromethyl)nicotinamide

Database IDs

• MDL Number: MFCD02180583
• PubChem SID: 162082759
• PubChem CID: 2780978

CALCULATED PROPERTIES

• Acid pKa: 12.930246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9410903
• LogD (pH = 7.4): 2.9410896
• Log P: 2.9410906
• Molar Refractivity: 87.255 cm^3
• Polarizability: 31.961958 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true