ethyl 3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidin-4-yl]carbonylamino]benzoate

Systemtic Name: ethyl 3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidin-4-yl]carbonylamino]benzoate Openeye Name: ethyl 3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]benzoate CAS Name: 3-[[oxo-[1-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-4-piperidinyl]methyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carbonyl]amino]benzoate Traditional Name: 3-[[1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]isonipecotoyl]amino]benzoic acid ethyl ester Formula: C21H23F3N3O3+ MolecularWeight: 422.42083

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC=C1)NC(=O)C2CCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F

Isomeric SMILES

CCOC(=O)C1=CC(=CC=C1)NC(=O)C2CCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F

InChI

InChI=1S/C21H22F3N3O3/c1-2-30-20(29)15-4-3-5-17(12-15)26-19(28)14-8-10-27(11-9-14)18-7-6-16(13-25-18)21(22,23)24/h3-7,12-14H,2,8-11H2,1H3,(H,26,28)/p+1