(2S)-2-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)carbonylpiperazin-1-ium-1-yl]ethanenitrile

Systemtic Name: (2S)-2-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)carbonylpiperazin-1-ium-1-yl]ethanenitrile Openeye Name: (2S)-2-(4-fluorophenyl)-2-[4-(3-methoxybenzoyl)piperazin-1-ium-1-yl]acetonitrile CAS Name: (2S)-2-(4-fluorophenyl)-2-[4-[(3-methoxyphenyl)-oxomethyl]-1-piperazin-1-iumyl]acetonitrile IUPAC Name: (2S)-2-(4-fluorophenyl)-2-[4-(3-methoxybenzoyl)piperazin-1-ium-1-yl]acetonitrile Traditional Name: (2S)-2-(4-fluorophenyl)-2-(4-m-anisoylpiperazin-1-ium-1-yl)acetonitrile Formula: C20H21FN3O2+ MolecularWeight: 354.398043

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)C(=O)N2CC[NH+](CC2)C(C#N)C3=CC=C(C=C3)F

Isomeric SMILES

COC1=CC=CC(=C1)C(=O)N2CC[NH+](CC2)[C@H](C#N)C3=CC=C(C=C3)F

InChI

InChI=1S/C20H20FN3O2/c1-26-18-4-2-3-16(13-18)20(25)24-11-9-23(10-12-24)19(14-22)15-5-7-17(21)8-6-15/h2-8,13,19H,9-12H2,1H3/p+1/t19-/m1/s1