2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C40H36ClF4N3O6 — CID 4082519

About 2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4082519) has the molecular formula C40H36ClF4N3O6 and a molecular weight of 766.19 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4082519
• Molecular Formula: C40H36ClF4N3O6
• Molecular Weight: 766.19 g/mol
• Exact Mass: 765.22
• IUPAC Name: 2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CC12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C1CC1C(=CCC3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)C31)C2c1cc(OC(F)(F)F)ccc1O
• InChI: InChI=1S/C40H36ClF4N3O6/c1-39-29(36(51)48(38(39)53)23-7-11-31(42)30(41)17-23)19-27-25(34(39)28-18-24(8-12-32(28)49)54-40(43,44)45)9-10-26-33(27)37(52)47(35(26)50)22-13-15-46(16-14-22)20-21-5-3-2-4-6-21/h2-9,11-12,17-18,22,26-27,29,33-34,49H,10,13-16,19-20H2,1H3
• InChIKey: BEAOBUPDHKPFLT-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.19
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4082519) is 2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC12C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C1CC1C(=CCC3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)C31)C2c1cc(OC(F)(F)F)ccc1O.

What is the InChIKey of 2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is BEAOBUPDHKPFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36ClF4N3O6/c1-39-29(36(51)48(38(39)53)23-7-11-31(42)30(41)17-23)19-27-25(34(39)28-18-24(8-12-32(28)49)54-40(43,44)45)9-10-26-33(27)37(52)47(35(26)50)22-13-15-46(16-14-22)20-21-5-3-2-4-6-21/h2-9,11-12,17-18,22,26-27,29,33-34,49H,10,13-16,19-20H2,1H3.

What are the key properties of 2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 766.19 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzylpiperidin-4-yl)-8-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4082519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).