2-(4-acetylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C40H28BrCl2F3N4O6 — CID 4082960

About 2-(4-acetylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2-(4-acetylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4082960) has the molecular formula C40H28BrCl2F3N4O6 and a molecular weight of 868.49 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2-(4-acetylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4082960
• Molecular Formula: C40H28BrCl2F3N4O6
• Molecular Weight: 868.49 g/mol
• Exact Mass: 866.05
• IUPAC Name: 2-(4-acetylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CC(=O)c1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ncc(C(F)(F)F)cc6Cl)C(=O)C5(c5ccc(Cl)cc5)C4c4cc(Br)ccc4O)C3C2=O)cc1
• InChI: InChI=1S/C40H28BrCl2F3N4O6/c1-18(51)19-2-9-24(10-3-19)49-35(53)26-12-11-25-27(32(26)37(49)55)16-29-36(54)50(48-34-30(43)14-21(17-47-34)40(44,45)46)38(56)39(29,20-4-7-23(42)8-5-20)33(25)28-15-22(41)6-13-31(28)52/h2-11,13-15,17,26-27,29,32-33,52H,12,16H2,1H3,(H,47,48)
• InChIKey: BOQFKELEMWUOFA-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 136.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.49
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(4-acetylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2-(4-acetylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4082960) is 2-(4-acetylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-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-(4-acetylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2-(4-acetylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC(=O)c1ccc(N2C(=O)C3CC=C4C(CC5C(=O)N(Nc6ncc(C(F)(F)F)cc6Cl)C(=O)C5(c5ccc(Cl)cc5)C4c4cc(Br)ccc4O)C3C2=O)cc1.

What is the InChIKey of 2-(4-acetylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is BOQFKELEMWUOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28BrCl2F3N4O6/c1-18(51)19-2-9-24(10-3-19)49-35(53)26-12-11-25-27(32(26)37(49)55)16-29-36(54)50(48-34-30(43)14-21(17-47-34)40(44,45)46)38(56)39(29,20-4-7-23(42)8-5-20)33(25)28-15-22(41)6-13-31(28)52/h2-11,13-15,17,26-27,29,32-33,52H,12,16H2,1H3,(H,47,48).

What are the key properties of 2-(4-acetylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2-(4-acetylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 868.49 g/mol, XLogP of 8.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylphenyl)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4082960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).