(3-fluoranyl-4-methoxy-phenyl)methyl 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate

Systemtic Name: (3-fluoranyl-4-methoxy-phenyl)methyl 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate Openeye Name: (3-fluoro-4-methoxy-phenyl)methyl 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate CAS Name: 1-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-4-piperidinecarboxylic acid (3-fluoro-4-methoxyphenyl)methyl ester IUPAC Name: (3-fluoro-4-methoxyphenyl)methyl 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate Traditional Name: 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]isonipecotic acid (3-fluoro-4-methoxy-benzyl) ester Formula: C20H21F4N2O3+ MolecularWeight: 413.385953

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)COC(=O)C2CCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F)F

Isomeric SMILES

COC1=C(C=C(C=C1)COC(=O)C2CCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F)F

InChI

InChI=1S/C20H20F4N2O3/c1-28-17-4-2-13(10-16(17)21)12-29-19(27)14-6-8-26(9-7-14)18-5-3-15(11-25-18)20(22,23)24/h2-5,10-11,14H,6-9,12H2,1H3/p+1