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

• ChemBase ID: 98444
• Molecular Formular: C11H13F3N4O
• Molecular Mass: 274.2423296
• Monoisotopic Mass: 274.10414572
• SMILES: n1c(nc(cc1)C(F)(F)F)N1CCC(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1CCN(CC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C11H13F3N4O/c12-11(13,14)8-1-4-16-10(17-8)18-5-2-7(3-6-18)9(15)19/h1,4,7H,2-3,5-6H2,(H2,15,19)
• InChIKey: PPWADVMSINYMHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
• Synonyms: 1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide 97%

Database IDs

• MDL Number: MFCD03237056
• PubChem SID: 162084870
• PubChem CID: 2777795

CALCULATED PROPERTIES

• Acid pKa: 13.983503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.365927
• LogD (pH = 7.4): 1.3664259
• Log P: 1.3664322
• Molar Refractivity: 62.9027 cm^3
• Polarizability: 22.540382 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant