2,3,3-trichloro-1-{4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}prop-2-en-1-one

• ChemBase ID: 95196
• Molecular Formular: C12H10Cl3F3N4O
• Molecular Mass: 389.5882096
• Monoisotopic Mass: 387.98722866
• SMILES: n1c(nccc1C(F)(F)F)N1CCN(C(=O)C(=C(Cl)Cl)Cl)CC1
• Canonical SMILES: ClC(=C(C(=O)N1CCN(CC1)c1nccc(n1)C(F)(F)F)Cl)Cl
• InChI: InChI=1S/C12H10Cl3F3N4O/c13-8(9(14)15)10(23)21-3-5-22(6-4-21)11-19-2-1-7(20-11)12(16,17)18/h1-2H,3-6H2
• InChIKey: YEOGACIQGIAOBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-1-{4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}prop-2-en-1-one
• IUPAC Traditional name: 2,3,3-trichloro-1-{4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}prop-2-en-1-one
• Synonyms: 1-(2,3,3-Trichloro-1-oxoprop-2-en-1-yl)-4-[4-(trifluoromethyl)pyrimid-2-yl]piperazine; 2,3,3-Trichloro-1-{[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}prop-2-en-1-one

Database IDs

• MDL Number: MFCD00238825
• PubChem SID: 162081846
• PubChem CID: 2779379

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0733755
• LogD (pH = 7.4): 3.0738459
• Log P: 3.0738518
• Molar Refractivity: 92.8585 cm^3
• Polarizability: 29.999664 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true