N-cyclopentyl-N'-{2-[2-(trifluoromethyl)phenyl]ethyl}butanediamide

• ChemBase ID: 562706
• Molecular Formular: C18H23F3N2O2
• Molecular Mass: 356.3826296
• Monoisotopic Mass: 356.17116265
• SMILES: C(c1c(CCNC(=O)CCC(=O)NC2CCCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(CCC(=O)NC1CCCC1)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O2/c19-18(20,21)15-8-4-1-5-13(15)11-12-22-16(24)9-10-17(25)23-14-6-2-3-7-14/h1,4-5,8,14H,2-3,6-7,9-12H2,(H,22,24)(H,23,25)
• InChIKey: NSKFBUOXJNUYPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N'-{2-[2-(trifluoromethyl)phenyl]ethyl}butanediamide
• IUPAC Traditional name: N-cyclopentyl-N'-{2-[2-(trifluoromethyl)phenyl]ethyl}succinamide
• Synonyms: N-cyclopentyl-N'-{2-[2-(trifluoromethyl)phenyl]ethyl}succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.137618
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6806686
• LogD (pH = 7.4): 2.6806686
• Log P: 2.6806686
• Molar Refractivity: 88.7293 cm^3
• Polarizability: 33.361797 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.01
• LOG S: -4.37
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 7