4-cyclopentyl-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-oxopiperazine-1-carboxamide

• ChemBase ID: 450018
• Molecular Formular: C17H19F4N3O2
• Molecular Mass: 373.3452728
• Monoisotopic Mass: 373.14133974
• SMILES: C(=O)(N1CC(=O)N(CC1)C1CCCC1)Nc1c(c(C(F)(F)F)ccc1)F
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCC1)Nc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C17H19F4N3O2/c18-15-12(17(19,20)21)6-3-7-13(15)22-16(26)23-8-9-24(14(25)10-23)11-4-1-2-5-11/h3,6-7,11H,1-2,4-5,8-10H2,(H,22,26)
• InChIKey: HQZMYUAYCPJERV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentyl-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: 4-cyclopentyl-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-oxopiperazine-1-carboxamide
• Synonyms: 4-cyclopentyl-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.294786
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6468823
• LogD (pH = 7.4): 2.6468303
• Log P: 2.646883
• Molar Refractivity: 87.7256 cm^3
• Polarizability: 31.832409 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.71
• LOG S: -4.24
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3