N-methoxy-N-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 43454
• Molecular Formular: C15H18F3N3O4
• Molecular Mass: 361.3163296
• Monoisotopic Mass: 361.12494073
• SMILES: c1cc(c(cc1[N+](=O)[O-])C(F)(F)F)N1CCCC(C1)C(=O)N(OC)C
• Canonical SMILES: CON(C(=O)C1CCCN(C1)c1ccc(cc1C(F)(F)F)[N+](=O)[O-])C
• InChI: InChI=1S/C15H18F3N3O4/c1-19(25-2)14(22)10-4-3-7-20(9-10)13-6-5-11(21(23)24)8-12(13)15(16,17)18/h5-6,8,10H,3-4,7,9H2,1-2H3
• InChIKey: YLEOFNJZGIPYFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methoxy-N-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-methoxy-N-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
• Synonyms: N-methoxy-N-methyl-1-[4-nitro-2-(trifluoromethyl)phenyl]-3-piperidinecarboxamide; N-Methoxy-N-methyl-1-[4-nitro-2-(trifluoromethyl)-phenyl]-3-piperidinecarboxamide

Database IDs

• MDL Number: MFCD12498689
• PubChem SID: 162048217
• PubChem CID: 45588244

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.919653
• LogD (pH = 7.4): 2.919653
• Log P: 2.919653
• Molar Refractivity: 84.9787 cm^3
• Polarizability: 30.600021 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60 °C; 58-60°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%