1-[(4-fluorophenyl)methyl]-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one

• ChemBase ID: 758301
• Molecular Formular: C17H15F4N3O
• Molecular Mass: 353.3141128
• Monoisotopic Mass: 353.115125
• SMILES: N1(C(=O)CC(C1)Nc1ncc(C(F)(F)F)cc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)Nc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H15F4N3O/c18-13-4-1-11(2-5-13)9-24-10-14(7-16(24)25)23-15-6-3-12(8-22-15)17(19,20)21/h1-6,8,14H,7,9-10H2,(H,22,23)
• InChIKey: URUINWFEJYWXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one
• Synonyms: 1-(4-fluorobenzyl)-4-{[5-(trifluoromethyl)pyridin-2-yl]amino}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.57774
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5639758
• LogD (pH = 7.4): 2.8071928
• Log P: 2.8114803
• Molar Refractivity: 85.3119 cm^3
• Polarizability: 30.727186 Å^3
• Polar Surface Area: 45.23 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: 3.1
• LOG S: -4.42
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5