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

• ChemBase ID: 22457
• Molecular Formular: C12H14F3N3O
• Molecular Mass: 273.2542696
• Monoisotopic Mass: 273.10889674
• SMILES: N1(CCC(CC1)C(=O)N)c1ccc(cn1)C(F)(F)F
• Canonical SMILES: NC(=O)C1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H14F3N3O/c13-12(14,15)9-1-2-10(17-7-9)18-5-3-8(4-6-18)11(16)19/h1-2,7-8H,3-6H2,(H2,16,19)
• InChIKey: KYNFSNWMELNTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00205858
• PubChem SID: 160985764
• PubChem CID: 2821933

CALCULATED PROPERTIES

• Acid pKa: 15.028253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4087598
• LogD (pH = 7.4): 1.5989789
• Log P: 1.6020913
• Molar Refractivity: 64.821 cm^3
• Polarizability: 23.324434 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-192°C

Safety Information

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