N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase ID: 849460
• Molecular Formular: C23H24F4N2O2
• Molecular Mass: 436.4424728
• Monoisotopic Mass: 436.1773909
• SMILES: C(c1cc(c(cc1)F)CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)C)(F)(F)F
• Canonical SMILES: O=C(NCc1cc(ccc1F)C(F)(F)F)CCC1(CCC(=O)N1)Cc1ccc(cc1)C
• InChI: InChI=1S/C23H24F4N2O2/c1-15-2-4-16(5-3-15)13-22(11-9-21(31)29-22)10-8-20(30)28-14-17-12-18(23(25,26)27)6-7-19(17)24/h2-7,12H,8-11,13-14H2,1H3,(H,28,30)(H,29,31)
• InChIKey: KNGIUNZDZQILHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• Synonyms: N-[2-fluoro-5-(trifluoromethyl)benzyl]-3-[2-(4-methylbenzyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.244101
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0958962
• LogD (pH = 7.4): 4.095896
• Log P: 4.0958962
• Molar Refractivity: 109.2871 cm^3
• Polarizability: 40.709187 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.13
• LOG S: -4.82
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7