N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase ID: 541217
• Molecular Formular: C16H20F4N2O
• Molecular Mass: 332.3364128
• Monoisotopic Mass: 332.15117615
• SMILES: C(c1cc(c(CNC(=O)C2CN(CC2)C(C)C)cc1)F)(F)(F)F
• Canonical SMILES: O=C(C1CCN(C1)C(C)C)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C16H20F4N2O/c1-10(2)22-6-5-12(9-22)15(23)21-8-11-3-4-13(7-14(11)17)16(18,19)20/h3-4,7,10,12H,5-6,8-9H2,1-2H3,(H,21,23)
• InChIKey: RGVWXDWDQRQTLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-1-isopropylpyrrolidine-3-carboxamide
• Synonyms: N-[2-fluoro-4-(trifluoromethyl)benzyl]-1-isopropylpyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.312155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5274837
• LogD (pH = 7.4): 0.5417287
• Log P: 2.9097588
• Molar Refractivity: 80.304 cm^3
• Polarizability: 29.73022 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.29
• LOG S: -3.58
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5