(2S)-2-[4-(4-ethoxy-3-methoxy-phenyl)carbonylpiperazin-1-ium-1-yl]-2-(4-fluorophenyl)ethanenitrile

Systemtic Name: (2S)-2-[4-(4-ethoxy-3-methoxy-phenyl)carbonylpiperazin-1-ium-1-yl]-2-(4-fluorophenyl)ethanenitrile Openeye Name: (2S)-2-[4-(4-ethoxy-3-methoxy-benzoyl)piperazin-1-ium-1-yl]-2-(4-fluorophenyl)acetonitrile CAS Name: (2S)-2-[4-[(4-ethoxy-3-methoxyphenyl)-oxomethyl]-1-piperazin-1-iumyl]-2-(4-fluorophenyl)acetonitrile IUPAC Name: (2S)-2-[4-(4-ethoxy-3-methoxybenzoyl)piperazin-1-ium-1-yl]-2-(4-fluorophenyl)acetonitrile Traditional Name: (2S)-2-[4-(4-ethoxy-3-methoxy-benzoyl)piperazin-1-ium-1-yl]-2-(4-fluorophenyl)acetonitrile Formula: C22H25FN3O3+ MolecularWeight: 398.450603

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)C(=O)N2CC[NH+](CC2)C(C#N)C3=CC=C(C=C3)F)OC

Isomeric SMILES

CCOC1=C(C=C(C=C1)C(=O)N2CC[NH+](CC2)[C@H](C#N)C3=CC=C(C=C3)F)OC

InChI

InChI=1S/C22H24FN3O3/c1-3-29-20-9-6-17(14-21(20)28-2)22(27)26-12-10-25(11-13-26)19(15-24)16-4-7-18(23)8-5-16/h4-9,14,19H,3,10-13H2,1-2H3/p+1/t19-/m1/s1