N-cyclopentyl-2-({[5-fluoro-2-(trifluoromethyl)phenyl]methyl}amino)propanamide

• ChemBase ID: 787494
• Molecular Formular: C16H20F4N2O
• Molecular Mass: 332.3364128
• Monoisotopic Mass: 332.15117615
• SMILES: C(c1c(CNC(C(=O)NC2CCCC2)C)cc(cc1)F)(F)(F)F
• Canonical SMILES: O=C(C(NCc1cc(F)ccc1C(F)(F)F)C)NC1CCCC1
• InChI: InChI=1S/C16H20F4N2O/c1-10(15(23)22-13-4-2-3-5-13)21-9-11-8-12(17)6-7-14(11)16(18,19)20/h6-8,10,13,21H,2-5,9H2,1H3,(H,22,23)
• InChIKey: MZTMXYUFFGBEKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-({[5-fluoro-2-(trifluoromethyl)phenyl]methyl}amino)propanamide
• IUPAC Traditional name: N-cyclopentyl-2-({[5-fluoro-2-(trifluoromethyl)phenyl]methyl}amino)propanamide
• Synonyms: N-cyclopentyl-2-{[5-fluoro-2-(trifluoromethyl)benzyl]amino}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.141943
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0559734
• LogD (pH = 7.4): 2.77665
• Log P: 3.370328
• Molar Refractivity: 79.2067 cm^3
• Polarizability: 29.730446 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.42
• LOG S: -4.55
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5