1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxamide

• ChemBase ID: 22062
• Molecular Formular: C12H13ClF3N3O
• Molecular Mass: 307.6993296
• Monoisotopic Mass: 307.06992439
• SMILES: c1(cnc(c(c1)Cl)N1CCC(CC1)C(=O)N)C(F)(F)F
• Canonical SMILES: NC(=O)C1CCN(CC1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H13ClF3N3O/c13-9-5-8(12(14,15)16)6-18-11(9)19-3-1-7(2-4-19)10(17)20/h5-7H,1-4H2,(H2,17,20)
• InChIKey: PMZLEJZBYZVZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxamide
• Synonyms: 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxamide; 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD00172305
• PubChem SID: 160985369
• PubChem CID: 4328595

CALCULATED PROPERTIES

• Acid pKa: 14.1290245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2015052
• LogD (pH = 7.4): 2.2060773
• Log P: 2.206136
• Molar Refractivity: 69.6258 cm^3
• Polarizability: 25.32999 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-188°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false