N-(4-chloro-3-nitrophenyl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide

• ChemBase ID: 96607
• Molecular Formular: C17H15ClF3N5O3
• Molecular Mass: 429.7809096
• Monoisotopic Mass: 429.08155171
• SMILES: [N+](=O)(c1cc(ccc1Cl)NC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1)[O-]
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C(F)(F)F)Nc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C17H15ClF3N5O3/c18-13-4-3-11(10-14(13)26(28)29)23-16(27)25-8-6-24(7-9-25)15-12(17(19,20)21)2-1-5-22-15/h1-5,10H,6-9H2,(H,23,27)
• InChIKey: ISIRHPSKFBNQDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-nitrophenyl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide
• IUPAC Traditional name: N-(4-chloro-3-nitrophenyl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine-1-carboxamide
• Synonyms: N-(4-chloro-3-nitrophenyl)-4-[3-(trifluoromethyl)pyridin-2-yl]tetrahydropyrazine-1(2H)-carboxamide

Database IDs

• MDL Number: MFCD01571142
• PubChem SID: 162083256
• PubChem CID: 2781790

CALCULATED PROPERTIES

• Acid pKa: 12.82128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5878732
• LogD (pH = 7.4): 3.8567455
• Log P: 3.861665
• Molar Refractivity: 102.1995 cm^3
• Polarizability: 36.143517 Å^3
• Polar Surface Area: 94.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true