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

• ChemBase ID: 326128
• Molecular Formular: C23H24F4N2O3
• Molecular Mass: 452.4418728
• Monoisotopic Mass: 452.17230552
• SMILES: C(c1cc(c(cc1)F)CNC(=O)CCC1(NC(=O)CC1)Cc1cc(OC)ccc1)(F)(F)F
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)NCc2cc(ccc2F)C(F)(F)F)CCC(=O)N1
• InChI: InChI=1S/C23H24F4N2O3/c1-32-18-4-2-3-15(11-18)13-22(10-8-21(31)29-22)9-7-20(30)28-14-16-12-17(23(25,26)27)5-6-19(16)24/h2-6,11-12H,7-10,13-14H2,1H3,(H,28,30)(H,29,31)
• InChIKey: MQVGADIGRWEUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.083627
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4248037
• LogD (pH = 7.4): 3.424803
• Log P: 3.4248037
• Molar Refractivity: 110.7091 cm^3
• Polarizability: 41.519592 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.56
• LOG S: -4.23
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7