2-[1-(2-chloroacetyl)-3-oxopiperazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 61025
• Molecular Formular: C15H15ClF3N3O3
• Molecular Mass: 377.7461096
• Monoisotopic Mass: 377.0754037
• SMILES: N1(C(C(=O)NCC1)CC(=O)Nc1cc(C(F)(F)F)ccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCNC(=O)C1CC(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H15ClF3N3O3/c16-8-13(24)22-5-4-20-14(25)11(22)7-12(23)21-10-3-1-2-9(6-10)15(17,18)19/h1-3,6,11H,4-5,7-8H2,(H,20,25)(H,21,23)
• InChIKey: GIFXSYKJAQACDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-chloroacetyl)-3-oxopiperazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2-[1-(2-chloroacetyl)-3-oxopiperazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• Synonyms: 2-[1-(Chloroacetyl)-3-oxopiperazin-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD19103590
• PubChem SID: 162026766
• PubChem CID: 56760865

CALCULATED PROPERTIES

• Acid pKa: 11.827847
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.916702
• LogD (pH = 7.4): 0.9166878
• Log P: 0.91670215
• Molar Refractivity: 84.6273 cm^3
• Polarizability: 31.200727 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false