5-chloro-4,6-dimethyl-2-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 460005
• Molecular Formular: C15H13ClF3N3O2
• Molecular Mass: 359.7308296
• Monoisotopic Mass: 359.06483901
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C15H13ClF3N3O2/c1-7-10(13(23)21-8(2)11(7)16)14(24)22-12(15(17,18)19)9-4-3-5-20-6-9/h3-6,12H,1-2H3,(H,21,23)(H,22,24)
• InChIKey: YBOYOMGXSYMWRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4,6-dimethyl-2-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-4,6-dimethyl-2-oxo-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-4,6-dimethyl-2-oxo-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.1647215
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4345012
• LogD (pH = 7.4): 1.4349099
• Log P: 1.4965328
• Molar Refractivity: 83.2318 cm^3
• Polarizability: 30.361895 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.28
• LOG S: -1.62
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 4