(3,5-dimethylphenyl) 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate

Systemtic Name: (3,5-dimethylphenyl) 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate Openeye Name: (3,5-dimethylphenyl) 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate CAS Name: 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-piperidinecarboxylic acid (3,5-dimethylphenyl) ester IUPAC Name: (3,5-dimethylphenyl) 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate Traditional Name: 1-[2-nitro-4-(trifluoromethyl)phenyl]isonipecotic acid (3,5-dimethylphenyl) ester Formula: C21H21F3N2O4 MolecularWeight: 422.39765

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OC(=O)C2CCN(CC2)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=CC(=C1)OC(=O)C2CCN(CC2)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-])C

InChI

InChI=1S/C21H21F3N2O4/c1-13-9-14(2)11-17(10-13)30-20(27)15-5-7-25(8-6-15)18-4-3-16(21(22,23)24)12-19(18)26(28)29/h3-4,9-12,15H,5-8H2,1-2H3