N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide

• ChemBase ID: 330300
• Molecular Formular: C16H15F4N5O2
• Molecular Mass: 385.3162128
• Monoisotopic Mass: 385.11618763
• SMILES: C(=O)(N1C(C(=O)NCC1)Cc1nc[nH]c1)Nc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: O=C1NCCN(C1Cc1c[nH]cn1)C(=O)Nc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C16H15F4N5O2/c17-11-2-1-9(16(18,19)20)5-12(11)24-15(27)25-4-3-22-14(26)13(25)6-10-7-21-8-23-10/h1-2,5,7-8,13H,3-4,6H2,(H,21,23)(H,22,26)(H,24,27)
• InChIKey: HXUCLOYZEKZZCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide
• Synonyms: N-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.125663
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.4227187
• LogD (pH = 7.4): 1.1546193
• Log P: 1.204949
• Molar Refractivity: 87.9056 cm^3
• Polarizability: 31.71318 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.05
• LOG S: -3.36
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4