[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone; (E)-but-2-enedioic acid

Systemtic Name: [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone; (E)-but-2-enedioic acid Openeye Name: [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone; fumaric acid CAS Name: [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]-1-piperazinyl]methanone; (E)-2-butenedioic acid IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]methanone; (E)-but-2-enedioic acid Traditional Name: [3,5-bis(trifluoromethyl)phenyl]-[2-(3,4-dimethylbenzyl)piperazino]methanone; fumaric acid Formula: C26H26F6N2O5 MolecularWeight: 560.485459

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)CC2CNCCN2C(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC1=C(C=C(C=C1)CC2CNCCN2C(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C22H22F6N2O.C4H4O4/c1-13-3-4-15(7-14(13)2)8-19-12-29-5-6-30(19)20(31)16-9-17(21(23,24)25)11-18(10-16)22(26,27)28;5-3(6)1-2-4(7)8/h3-4,7,9-11,19,29H,5-6,8,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+