N-cyclopentyl-N'-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]butanediamide

• ChemBase ID: 314675
• Molecular Formular: C16H20F3N3O2
• Molecular Mass: 343.3441096
• Monoisotopic Mass: 343.15076156
• SMILES: C(C(NC(=O)CCC(=O)NC1CCCC1)c1cnccc1)(F)(F)F
• Canonical SMILES: O=C(NC(C(F)(F)F)c1cccnc1)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C16H20F3N3O2/c17-16(18,19)15(11-4-3-9-20-10-11)22-14(24)8-7-13(23)21-12-5-1-2-6-12/h3-4,9-10,12,15H,1-2,5-8H2,(H,21,23)(H,22,24)
• InChIKey: WCLORMRCZGCQTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-N'-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]butanediamide
• IUPAC Traditional name: N-cyclopentyl-N'-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]succinamide
• Synonyms: N-cyclopentyl-N'-(2,2,2-trifluoro-1-pyridin-3-ylethyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.348582
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2502242
• LogD (pH = 7.4): 1.3061931
• Log P: 1.3113497
• Molar Refractivity: 80.964 cm^3
• Polarizability: 30.73409 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.51
• LOG S: -1.69
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 6