2,2,2-trifluoro-N-[3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylacetamide

• ChemBase ID: 166655
• Molecular Formular: C22H25F3N2O
• Molecular Mass: 390.4419096
• Monoisotopic Mass: 390.19189809
• SMILES: C1C(C(CCN1CCc1ccccc1)N(c1ccccc1)C(=O)C(F)(F)F)C
• Canonical SMILES: CC1CN(CCc2ccccc2)CCC1N(C(=O)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C22H25F3N2O/c1-17-16-26(14-12-18-8-4-2-5-9-18)15-13-20(17)27(21(28)22(23,24)25)19-10-6-3-7-11-19/h2-11,17,20H,12-16H2,1H3
• InChIKey: COBJQZALHHFWCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-[3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylacetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-[3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylacetamide
• Synonyms: cis-2,2,2-Trifluoro-N-[3-methyl-1-(2-phenylethyl)-4-piperidinyl]-N-phenyl-acetamide; rac-cis Despropionyl Mefentanyl N-Trifluoroacetate

Database IDs

• CAS Number: 144480-17-1
• PubChem SID: 162260788
• PubChem CID: 71315816

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4897839
• LogD (pH = 7.4): 3.046625
• Log P: 4.726615
• Molar Refractivity: 104.2822 cm^3
• Polarizability: 39.37479 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane

DETAILS

Toronto Research Chemicals - D297260

Protected Mefentanyl metabolite.