N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 410046
• Molecular Formular: C15H12F4N2O2
• Molecular Mass: 328.2615928
• Monoisotopic Mass: 328.08349051
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCc1c(C(F)(F)F)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1cccn(c1=O)C)C(F)(F)F
• InChI: InChI=1S/C15H12F4N2O2/c1-21-6-2-3-11(14(21)23)13(22)20-8-9-7-10(16)4-5-12(9)15(17,18)19/h2-7H,8H2,1H3,(H,20,22)
• InChIKey: UYAHEZYRTUWJBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-1-methyl-2-oxopyridine-3-carboxamide
• Synonyms: N-[5-fluoro-2-(trifluoromethyl)benzyl]-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.678926
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.989538
• LogD (pH = 7.4): 1.989536
• Log P: 1.9895381
• Molar Refractivity: 76.5379 cm^3
• Polarizability: 27.244574 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.28
• LOG S: -2.69
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 4