[2-oxidanylidene-2-(pentan-3-ylamino)ethyl] 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate

Systemtic Name: [2-oxidanylidene-2-(pentan-3-ylamino)ethyl] 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate Openeye Name: [2-(1-ethylpropylamino)-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-oxo-2-(pentan-3-ylamino)ethyl] ester IUPAC Name: [2-oxo-2-(pentan-3-ylamino)ethyl] 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxylate Traditional Name: 1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]isonipecotic acid [2-(1-ethylpropylamino)-2-keto-ethyl] ester Formula: C19H27F3N3O3+ MolecularWeight: 402.43119

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)NC(=O)COC(=O)C1CCN(CC1)C2=[NH+]C=C(C=C2)C(F)(F)F

Isomeric SMILES

CCC(CC)NC(=O)COC(=O)C1CCN(CC1)C2=[NH+]C=C(C=C2)C(F)(F)F

InChI

InChI=1S/C19H26F3N3O3/c1-3-15(4-2)24-17(26)12-28-18(27)13-7-9-25(10-8-13)16-6-5-14(11-23-16)19(20,21)22/h5-6,11,13,15H,3-4,7-10,12H2,1-2H3,(H,24,26)/p+1