[2-(cyclohexylcarbamoylamino)-2-oxidanylidene-ethyl] 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate

Systemtic Name: [2-(cyclohexylcarbamoylamino)-2-oxidanylidene-ethyl] 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate Openeye Name: [2-(cyclohexylcarbamoylamino)-2-oxo-ethyl] 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate CAS Name: 1-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-4-piperidinecarboxylic acid [2-[[(cyclohexylamino)-oxomethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate Traditional Name: 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]isonipecotic acid [2-(cyclohexylcarbamoylamino)-2-keto-ethyl] ester Formula: C21H28F3N4O4+ MolecularWeight: 457.46663

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)NC(=O)NC(=O)COC(=O)C2CCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F

Isomeric SMILES

C1CCC(CC1)NC(=O)NC(=O)COC(=O)C2CCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F

InChI

InChI=1S/C21H27F3N4O4/c22-21(23,24)15-6-7-17(25-12-15)28-10-8-14(9-11-28)19(30)32-13-18(29)27-20(31)26-16-4-2-1-3-5-16/h6-7,12,14,16H,1-5,8-11,13H2,(H2,26,27,29,31)/p+1