1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 276027
• Molecular Formular: C14H15F3N2O2
• Molecular Mass: 300.2763096
• Monoisotopic Mass: 300.10856239
• SMILES: N1(C(C(C(=O)N)CCC1=O)c1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: NC(=O)C1CCC(=O)N(C1c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C14H15F3N2O2/c1-19-11(20)7-6-10(13(18)21)12(19)8-2-4-9(5-3-8)14(15,16)17/h2-5,10,12H,6-7H2,1H3,(H2,18,21)
• InChIKey: HYCPDMXJEVHVJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide

Database IDs

• MDL Number: MFCD19382012
• PubChem SID: 164331937
• PubChem CID: 54593973

CALCULATED PROPERTIES

• Acid pKa: 14.421654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3224331
• LogD (pH = 7.4): 1.3224335
• Log P: 1.3224335
• Molar Refractivity: 69.9202 cm^3
• Polarizability: 26.106594 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.281

Product Information

• Purity: 95%