N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase ID: 521114
• Molecular Formular: C17H21F4N3O2
• Molecular Mass: 375.3611528
• Monoisotopic Mass: 375.15698981
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(C(F)(F)F)cc(c1)F)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F4N3O2/c1-10(2)24-4-3-22-16(26)14(24)8-15(25)23-9-11-5-12(17(19,20)21)7-13(18)6-11/h5-7,10,14H,3-4,8-9H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: LFVUTEJEDLWVCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• Synonyms: N-[3-fluoro-5-(trifluoromethyl)benzyl]-2-(1-isopropyl-3-oxo-2-piperazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.470232
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.18012096
• LogD (pH = 7.4): 1.6015881
• Log P: 1.7754536
• Molar Refractivity: 88.0409 cm^3
• Polarizability: 32.882133 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -2.53
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4