(2S)-2-(4-fluorophenyl)-2-[4-(4-methylphenyl)carbonylpiperazin-1-ium-1-yl]ethanenitrile

Systemtic Name: (2S)-2-(4-fluorophenyl)-2-[4-(4-methylphenyl)carbonylpiperazin-1-ium-1-yl]ethanenitrile Openeye Name: (2S)-2-(4-fluorophenyl)-2-[4-(4-methylbenzoyl)piperazin-1-ium-1-yl]acetonitrile CAS Name: (2S)-2-(4-fluorophenyl)-2-[4-[(4-methylphenyl)-oxomethyl]-1-piperazin-1-iumyl]acetonitrile IUPAC Name: (2S)-2-(4-fluorophenyl)-2-[4-(4-methylbenzoyl)piperazin-1-ium-1-yl]acetonitrile Traditional Name: (2S)-2-(4-fluorophenyl)-2-(4-p-toluoylpiperazin-1-ium-1-yl)acetonitrile Formula: C20H21FN3O+ MolecularWeight: 338.398643

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)N2CC[NH+](CC2)C(C#N)C3=CC=C(C=C3)F

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)N2CC[NH+](CC2)[C@H](C#N)C3=CC=C(C=C3)F

InChI

InChI=1S/C20H20FN3O/c1-15-2-4-17(5-3-15)20(25)24-12-10-23(11-13-24)19(14-22)16-6-8-18(21)9-7-16/h2-9,19H,10-13H2,1H3/p+1/t19-/m1/s1