2-[4-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-ium-1-yl]ethyl thiophene-2-carboxylate

Systemtic Name: 2-[4-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-ium-1-yl]ethyl thiophene-2-carboxylate Openeye Name: 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridyl]piperazin-1-ium-1-yl]ethyl thiophene-2-carboxylate CAS Name: 2-thiophenecarboxylic acid 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-piperazin-1-iumyl]ethyl ester IUPAC Name: 2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-ium-1-yl]ethyl thiophene-2-carboxylate Traditional Name: thiophene-2-carboxylic acid 2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridyl]piperazin-1-ium-1-yl]ethyl ester Formula: C17H18ClF3N3O2S+ MolecularWeight: 420.85693

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCOC(=O)C2=CC=CS2)C3=C(C=C(C=N3)C(F)(F)F)Cl

Isomeric SMILES

C1CN(CC[NH+]1CCOC(=O)C2=CC=CS2)C3=C(C=C(C=N3)C(F)(F)F)Cl

InChI

InChI=1S/C17H17ClF3N3O2S/c18-13-10-12(17(19,20)21)11-22-15(13)24-5-3-23(4-6-24)7-8-26-16(25)14-2-1-9-27-14/h1-2,9-11H,3-8H2/p+1