[2-(3-methylbutylamino)-2-oxidanylidene-ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate

Systemtic Name: [2-(3-methylbutylamino)-2-oxidanylidene-ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate Openeye Name: [2-(isopentylamino)-2-oxo-ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate CAS Name: 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-piperidinecarboxylic acid [2-(3-methylbutylamino)-2-oxoethyl] ester IUPAC Name: [2-(3-methylbutylamino)-2-oxoethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate Traditional Name: 1-[2-nitro-4-(trifluoromethyl)phenyl]isonipecotic acid [2-(isoamylamino)-2-keto-ethyl] ester Formula: C20H26F3N3O5 MolecularWeight: 445.43275

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCNC(=O)COC(=O)C1CCN(CC1)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

CC(C)CCNC(=O)COC(=O)C1CCN(CC1)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C20H26F3N3O5/c1-13(2)5-8-24-18(27)12-31-19(28)14-6-9-25(10-7-14)16-4-3-15(20(21,22)23)11-17(16)26(29)30/h3-4,11,13-14H,5-10,12H2,1-2H3,(H,24,27)