1-cyclopentyl-N3,N3-diethyl-4-oxo-N5-{[3-(trifluoromethyl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 458417
• Molecular Formular: C24H28F3N3O3
• Molecular Mass: 463.4926296
• Monoisotopic Mass: 463.20827643
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1cc(C(F)(F)F)ccc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)NCc1cccc(c1)C(F)(F)F)C1CCCC1)CC
• InChI: InChI=1S/C24H28F3N3O3/c1-3-29(4-2)23(33)20-15-30(18-10-5-6-11-18)14-19(21(20)31)22(32)28-13-16-8-7-9-17(12-16)24(25,26)27/h7-9,12,14-15,18H,3-6,10-11,13H2,1-2H3,(H,28,32)
• InChIKey: LONNXZKCVLAPPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-N3,N3-diethyl-4-oxo-N5-{[3-(trifluoromethyl)phenyl]methyl}-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-cyclopentyl-N3,N3-diethyl-4-oxo-N5-{[3-(trifluoromethyl)phenyl]methyl}pyridine-3,5-dicarboxamide
• Synonyms: 1-cyclopentyl-N,N-diethyl-4-oxo-N'-[3-(trifluoromethyl)benzyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7966585
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5590677
• LogD (pH = 7.4): 3.559068
• Log P: 3.5590682
• Molar Refractivity: 119.8909 cm^3
• Polarizability: 44.39083 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -7.21
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5