2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-fluorophenyl)carbonylamino]benzoic acid

Systemtic Name: 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-fluorophenyl)carbonylamino]benzoic acid Openeye Name: 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]benzoic acid CAS Name: 2-[4-(2-cyanoethyl)-1-piperazinyl]-5-[[(4-fluorophenyl)-oxomethyl]amino]benzoic acid IUPAC Name: 2-[4-(2-cyanoethyl)piperazin-1-yl]-5-[(4-fluorobenzoyl)amino]benzoic acid Traditional Name: 2-[4-(2-cyanoethyl)piperazino]-5-[(4-fluorobenzoyl)amino]benzoic acid Formula: C21H21FN4O3 MolecularWeight: 396.414843

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CCC#N)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)O

Isomeric SMILES

C1CN(CCN1CCC#N)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)O

InChI

InChI=1S/C21H21FN4O3/c22-16-4-2-15(3-5-16)20(27)24-17-6-7-19(18(14-17)21(28)29)26-12-10-25(11-13-26)9-1-8-23/h2-7,14H,1,9-13H2,(H,24,27)(H,28,29)