(2-cyanophenyl)methyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate

Systemtic Name: (2-cyanophenyl)methyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate Openeye Name: (2-cyanophenyl)methyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate CAS Name: 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-piperidinecarboxylic acid (2-cyanophenyl)methyl ester IUPAC Name: (2-cyanophenyl)methyl 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate Traditional Name: 1-[2-nitro-4-(trifluoromethyl)phenyl]isonipecotic acid (2-cyanobenzyl) ester Formula: C21H18F3N3O4 MolecularWeight: 433.38053

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)OCC2=CC=CC=C2C#N)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCC1C(=O)OCC2=CC=CC=C2C#N)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C21H18F3N3O4/c22-21(23,24)17-5-6-18(19(11-17)27(29)30)26-9-7-14(8-10-26)20(28)31-13-16-4-2-1-3-15(16)12-25/h1-6,11,14H,7-10,13H2