N-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

• ChemBase ID: 466238
• Molecular Formular: C17H22F3N5O2
• Molecular Mass: 385.3840896
• Monoisotopic Mass: 385.17255963
• SMILES: C1(=O)N(CCN1C)c1ccc(NC(=O)N2CCN(CC(F)(F)F)CC2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)CC(F)(F)F)Nc1ccc(cc1)N1CCN(C1=O)C
• InChI: InChI=1S/C17H22F3N5O2/c1-22-6-11-25(16(22)27)14-4-2-13(3-5-14)21-15(26)24-9-7-23(8-10-24)12-17(18,19)20/h2-5H,6-12H2,1H3,(H,21,26)
• InChIKey: WZKHEJBFBPSHMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
• Synonyms: N-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.479032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1710163
• LogD (pH = 7.4): 1.1710361
• Log P: 1.1710367
• Molar Refractivity: 95.3713 cm^3
• Polarizability: 34.697495 Å^3
• Polar Surface Area: 59.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.45
• LOG S: -3.25
• Polar Surface Area: 59.13 Å^2
• Rotatable Bonds: 4