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

Systemtic Name: (2S)-2-[4-(3,4-dimethoxyphenyl)carbonylpiperazin-1-ium-1-yl]-2-(4-fluorophenyl)ethanenitrile Openeye Name: (2S)-2-[4-(3,4-dimethoxybenzoyl)piperazin-1-ium-1-yl]-2-(4-fluorophenyl)acetonitrile CAS Name: (2S)-2-[4-[(3,4-dimethoxyphenyl)-oxomethyl]-1-piperazin-1-iumyl]-2-(4-fluorophenyl)acetonitrile IUPAC Name: (2S)-2-[4-(3,4-dimethoxybenzoyl)piperazin-1-ium-1-yl]-2-(4-fluorophenyl)acetonitrile Traditional Name: (2S)-2-(4-fluorophenyl)-2-(4-veratroylpiperazin-1-ium-1-yl)acetonitrile Formula: C21H23FN3O3+ MolecularWeight: 384.424023

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22FN3O3/c1-27-19-8-5-16(13-20(19)28-2)21(26)25-11-9-24(10-12-25)18(14-23)15-3-6-17(22)7-4-15/h3-8,13,18H,9-12H2,1-2H3/p+1/t18-/m1/s1