(E)-but-2-enedioic acid; 2-fluoranyl-4-[4-[5-(4-fluorophenyl)-5-oxidanyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]piperazin-1-yl]benzenecarbonitrile

Systemtic Name: (E)-but-2-enedioic acid; 2-fluoranyl-4-[4-[5-(4-fluorophenyl)-5-oxidanyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]piperazin-1-yl]benzenecarbonitrile Openeye Name: 2-fluoro-4-[4-[5-(4-fluorophenyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]piperazin-1-yl]benzonitrile; fumaric acid CAS Name: (E)-2-butenedioic acid; 2-fluoro-4-[4-[5-(4-fluorophenyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]-1-piperazinyl]benzonitrile IUPAC Name: (E)-but-2-enedioic acid; 2-fluoro-4-[4-[5-(4-fluorophenyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]piperazin-1-yl]benzonitrile Traditional Name: 2-fluoro-4-[4-[5-(4-fluorophenyl)-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]piperazino]benzonitrile; fumaric acid Formula: C29H31F2N3O5 MolecularWeight: 539.570346

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2CC3CC(CC3C2)(C4=CC=C(C=C4)F)O)C5=CC(=C(C=C5)C#N)F.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CCN1C2CC3CC(CC3C2)(C4=CC=C(C=C4)F)O)C5=CC(=C(C=C5)C#N)F.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C25H27F2N3O.C4H4O4/c26-21-4-2-20(3-5-21)25(31)14-18-11-23(12-19(18)15-25)30-9-7-29(8-10-30)22-6-1-17(16-28)24(27)13-22;5-3(6)1-2-4(7)8/h1-6,13,18-19,23,31H,7-12,14-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+