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

Systemtic Name: (5-ethanoyl-2-ethoxy-phenyl)methyl 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate Openeye Name: (5-acetyl-2-ethoxy-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 (5-acetyl-2-ethoxyphenyl)methyl ester IUPAC Name: (5-acetyl-2-ethoxyphenyl)methyl 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate Traditional Name: 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]isonipecotic acid (5-acetyl-2-ethoxy-benzyl) ester Formula: C23H26F3N2O4+ MolecularWeight: 451.45875

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(=O)C)COC(=O)C2CCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(=O)C)COC(=O)C2CCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F

InChI

InChI=1S/C23H25F3N2O4/c1-3-31-20-6-4-17(15(2)29)12-18(20)14-32-22(30)16-8-10-28(11-9-16)21-7-5-19(13-27-21)23(24,25)26/h4-7,12-13,16H,3,8-11,14H2,1-2H3/p+1