N-cyclohexyl-3-({[2-fluoro-6-(trifluoromethyl)phenyl]carbamoyl}amino)propanamide

• ChemBase ID: 687698
• Molecular Formular: C17H21F4N3O2
• Molecular Mass: 375.3611528
• Monoisotopic Mass: 375.15698981
• SMILES: c1(C(F)(F)F)c(NC(=O)NCCC(=O)NC2CCCCC2)c(F)ccc1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)Nc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C17H21F4N3O2/c18-13-8-4-7-12(17(19,20)21)15(13)24-16(26)22-10-9-14(25)23-11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,23,25)(H2,22,24,26)
• InChIKey: ICKVEHWXTOCOKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-3-({[2-fluoro-6-(trifluoromethyl)phenyl]carbamoyl}amino)propanamide
• IUPAC Traditional name: N-cyclohexyl-3-({[2-fluoro-6-(trifluoromethyl)phenyl]carbamoyl}amino)propanamide
• Synonyms: N~1~-cyclohexyl-N~3~-({[2-fluoro-6-(trifluoromethyl)phenyl]amino}carbonyl)-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.876405
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.0526354
• LogD (pH = 7.4): 3.0524995
• Log P: 3.052637
• Molar Refractivity: 89.2016 cm^3
• Polarizability: 32.523838 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.21
• LOG S: -4.68
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6