(4-nitrophenyl)methyl 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate

Systemtic Name: (4-nitrophenyl)methyl 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate Openeye Name: (4-nitrophenyl)methyl 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate CAS Name: 1-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-4-piperidinecarboxylic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate Traditional Name: 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]isonipecotic acid (4-nitrobenzyl) ester Formula: C19H19F3N3O4+ MolecularWeight: 410.36707

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])C3=[NH+]C=C(C=C3)C(F)(F)F

Isomeric SMILES

C1CN(CCC1C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])C3=[NH+]C=C(C=C3)C(F)(F)F

InChI

InChI=1S/C19H18F3N3O4/c20-19(21,22)15-3-6-17(23-11-15)24-9-7-14(8-10-24)18(26)29-12-13-1-4-16(5-2-13)25(27)28/h1-6,11,14H,7-10,12H2/p+1