(2S)-N2-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 692330
• Molecular Formular: C14H15F4N3O2
• Molecular Mass: 333.2814128
• Monoisotopic Mass: 333.11003962
• SMILES: N1(C(=O)N)[C@H](C(=O)NCc2cc(C(F)(F)F)ccc2F)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)N)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C14H15F4N3O2/c15-10-4-3-9(14(16,17)18)6-8(10)7-20-12(22)11-2-1-5-21(11)13(19)23/h3-4,6,11H,1-2,5,7H2,(H2,19,23)(H,20,22)/t11-/m0/s1
• InChIKey: AWUCXIKOILGLJY-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N2-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2S)-N2-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}pyrrolidine-1,2-dicarboxamide
• Synonyms: (2S)-N~2~-[2-fluoro-5-(trifluoromethyl)benzyl]pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.786974
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3410122
• LogD (pH = 7.4): 1.341011
• Log P: 1.3410124
• Molar Refractivity: 73.8285 cm^3
• Polarizability: 27.13577 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: -0.19
• LOG S: -2.78
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4