N-(2-phenylsulfanylethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide

Systemtic Name: N-(2-phenylsulfanylethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide Openeye Name: N-(2-phenylsulfanylethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide CAS Name: N-[2-(phenylthio)ethyl]-1-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-4-piperidinecarboxamide IUPAC Name: N-(2-phenylsulfanylethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide Traditional Name: N-[2-(phenylthio)ethyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]isonipecotamide Formula: C20H23F3N3OS+ MolecularWeight: 410.47633

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)NCCSC2=CC=CC=C2)C3=[NH+]C=C(C=C3)C(F)(F)F

Isomeric SMILES

C1CN(CCC1C(=O)NCCSC2=CC=CC=C2)C3=[NH+]C=C(C=C3)C(F)(F)F

InChI

InChI=1S/C20H22F3N3OS/c21-20(22,23)16-6-7-18(25-14-16)26-11-8-15(9-12-26)19(27)24-10-13-28-17-4-2-1-3-5-17/h1-7,14-15H,8-13H2,(H,24,27)/p+1