(2S)-N-(2-bromanyl-4-methyl-phenyl)-2-[4-(2-fluorophenyl)carbonylpiperazin-1-ium-1-yl]propanamide

Systemtic Name: (2S)-N-(2-bromanyl-4-methyl-phenyl)-2-[4-(2-fluorophenyl)carbonylpiperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-N-(2-bromo-4-methyl-phenyl)-2-[4-(2-fluorobenzoyl)piperazin-1-ium-1-yl]propanamide CAS Name: (2S)-N-(2-bromo-4-methylphenyl)-2-[4-[(2-fluorophenyl)-oxomethyl]-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-fluorobenzoyl)piperazin-1-ium-1-yl]propanamide Traditional Name: (2S)-N-(2-bromo-4-methyl-phenyl)-2-[4-(2-fluorobenzoyl)piperazin-1-ium-1-yl]propionamide Formula: C21H24BrFN3O2+ MolecularWeight: 449.336563

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)NC(=O)C(C)[NH+]2CCN(CC2)C(=O)C3=CC=CC=C3F)Br

Isomeric SMILES

CC1=CC(=C(C=C1)NC(=O)[C@H](C)[NH+]2CCN(CC2)C(=O)C3=CC=CC=C3F)Br

InChI

InChI=1S/C21H23BrFN3O2/c1-14-7-8-19(17(22)13-14)24-20(27)15(2)25-9-11-26(12-10-25)21(28)16-5-3-4-6-18(16)23/h3-8,13,15H,9-12H2,1-2H3,(H,24,27)/p+1/t15-/m0/s1