N3-ethyl-4-oxo-1-(2-phenylethyl)-N5-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 749011
• Molecular Formular: C24H23F3N4O3
• Molecular Mass: 472.4596296
• Monoisotopic Mass: 472.17222528
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NCC)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: CCNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C24H23F3N4O3/c1-2-28-22(33)17-14-31(13-11-16-8-4-3-5-9-16)15-18(20(17)32)23(34)30-21(24(25,26)27)19-10-6-7-12-29-19/h3-10,12,14-15,21H,2,11,13H2,1H3,(H,28,33)(H,30,34)
• InChIKey: SERLEIXLJWAIEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-ethyl-4-oxo-1-(2-phenylethyl)-N5-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-ethyl-4-oxo-1-(2-phenylethyl)-N5-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• Synonyms: N-ethyl-4-oxo-1-(2-phenylethyl)-N'-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.321748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7818022
• LogD (pH = 7.4): 2.7853374
• Log P: 2.79002
• Molar Refractivity: 119.7426 cm^3
• Polarizability: 44.561634 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -7.35
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7