2-[4-[3-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]carbonylbenzoate

Systemtic Name: 2-[4-[3-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]carbonylbenzoate Openeye Name: 2-[4-[3-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]benzoate CAS Name: 2-[oxo-[4-[3-(trifluoromethyl)-2-pyridin-1-iumyl]-1-piperazinyl]methyl]benzoate IUPAC Name: 2-[4-[3-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]benzoate Traditional Name: 2-[4-[3-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]benzoate Formula: C18H16F3N3O3 MolecularWeight: 379.33315

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=C(C=CC=[NH+]2)C(F)(F)F)C(=O)C3=CC=CC=C3C(=O)[O-]

Isomeric SMILES

C1CN(CCN1C2=C(C=CC=[NH+]2)C(F)(F)F)C(=O)C3=CC=CC=C3C(=O)[O-]

InChI

InChI=1S/C18H16F3N3O3/c19-18(20,21)14-6-3-7-22-15(14)23-8-10-24(11-9-23)16(25)12-4-1-2-5-13(12)17(26)27/h1-7H,8-11H2,(H,26,27)