N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 648748
• Molecular Formular: C16H14F4N2O2
• Molecular Mass: 342.2881728
• Monoisotopic Mass: 342.09914058
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(CNC(=O)c2c(C)cc([nH]c2=O)C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H14F4N2O2/c1-8-3-9(2)22-15(24)13(8)14(23)21-7-10-4-11(16(18,19)20)6-12(17)5-10/h3-6H,7H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: MTYQECHMHLENQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[3-fluoro-5-(trifluoromethyl)benzyl]-4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.026882
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2112947
• LogD (pH = 7.4): 2.211205
• Log P: 2.2112958
• Molar Refractivity: 81.7423 cm^3
• Polarizability: 29.04535 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.79
• LOG S: -3.23
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 4