N-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 411614
• Molecular Formular: C25H31F3N4O3
• Molecular Mass: 492.5338496
• Monoisotopic Mass: 492.23482553
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)N1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(C)C)C
• InChI: InChI=1S/C25H31F3N4O3/c1-16(2)13-29-23(34)20-14-32(17(3)4)15-21(22(20)33)24(35)31-10-8-30(9-11-31)19-7-5-6-18(12-19)25(26,27)28/h5-7,12,14-17H,8-11,13H2,1-4H3,(H,29,34)
• InChIKey: MHGFNGCOTGPOPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-(2-methylpropyl)-4-oxo-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyridine-3-carboxamide
• Synonyms: N-isobutyl-1-isopropyl-4-oxo-5-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3584585
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5217137
• LogD (pH = 7.4): 3.522197
• Log P: 3.5222032
• Molar Refractivity: 128.8281 cm^3
• Polarizability: 47.3835 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -7.4
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 4