(2S)-N-(1-cyanocyclohexyl)-2-[4-(4-fluorophenyl)carbonylpiperazin-1-ium-1-yl]propanamide

Systemtic Name: (2S)-N-(1-cyanocyclohexyl)-2-[4-(4-fluorophenyl)carbonylpiperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-N-(1-cyanocyclohexyl)-2-[4-(4-fluorobenzoyl)piperazin-1-ium-1-yl]propanamide CAS Name: (2S)-N-(1-cyanocyclohexyl)-2-[4-[(4-fluorophenyl)-oxomethyl]-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-N-(1-cyanocyclohexyl)-2-[4-(4-fluorobenzoyl)piperazin-1-ium-1-yl]propanamide Traditional Name: (2S)-N-(1-cyanocyclohexyl)-2-[4-(4-fluorobenzoyl)piperazin-1-ium-1-yl]propionamide Formula: C21H28FN4O2+ MolecularWeight: 387.471023

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1(CCCCC1)C#N)[NH+]2CCN(CC2)C(=O)C3=CC=C(C=C3)F

Isomeric SMILES

C[C@@H](C(=O)NC1(CCCCC1)C#N)[NH+]2CCN(CC2)C(=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C21H27FN4O2/c1-16(19(27)24-21(15-23)9-3-2-4-10-21)25-11-13-26(14-12-25)20(28)17-5-7-18(22)8-6-17/h5-8,16H,2-4,9-14H2,1H3,(H,24,27)/p+1/t16-/m0/s1