3-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-oxopiperidin-3-yl)urea

• ChemBase ID: 788032
• Molecular Formular: C13H13ClF3N3O2
• Molecular Mass: 335.7094296
• Monoisotopic Mass: 335.06483901
• SMILES: c1(C(F)(F)F)c(NC(=O)NC2C(=O)NCCC2)ccc(c1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1C(F)(F)F)Cl)NC1CCCNC1=O
• InChI: InChI=1S/C13H13ClF3N3O2/c14-7-3-4-9(8(6-7)13(15,16)17)19-12(22)20-10-2-1-5-18-11(10)21/h3-4,6,10H,1-2,5H2,(H,18,21)(H2,19,20,22)
• InChIKey: XMZQLBUNXSIBGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-oxopiperidin-3-yl)urea
• IUPAC Traditional name: 3-[4-chloro-2-(trifluoromethyl)phenyl]-1-(2-oxopiperidin-3-yl)urea
• Synonyms: N-[4-chloro-2-(trifluoromethyl)phenyl]-N'-(2-oxopiperidin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.546973
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.09545
• LogD (pH = 7.4): 2.0954225
• Log P: 2.0954504
• Molar Refractivity: 75.3627 cm^3
• Polarizability: 27.453104 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.91
• LOG S: -3.28
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 3