6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C41H33Cl2F4N5O5 — CID 5167570

About 6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5167570) has the molecular formula C41H33Cl2F4N5O5 and a molecular weight of 822.64 g/mol. Its IUPAC name is 6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5167570
• Molecular Formula: C41H33Cl2F4N5O5
• Molecular Weight: 822.64 g/mol
• Exact Mass: 821.18
• IUPAC Name: 6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1cc(C2C3=CCC4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)cc(C)c1O
• InChI: InChI=1S/C41H33Cl2F4N5O5/c1-19-16-21(17-20(2)34(19)53)33-26-12-13-27-32(38(56)52(36(27)54)50(3)35-30(43)14-15-31(48-35)41(45,46)47)28(26)18-29-37(55)51(49-25-10-8-24(44)9-11-25)39(57)40(29,33)22-4-6-23(42)7-5-22/h4-12,14-17,27-29,32-33,49,53H,13,18H2,1-3H3
• InChIKey: WYANPVUZKIZMGR-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 123.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.64
LogP ≤ 5	7.91
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 6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5167570) is 6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cc(C2C3=CCC4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)C4C3CC3C(=O)N(Nc4ccc(F)cc4)C(=O)C32c2ccc(Cl)cc2)cc(C)c1O.

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

The InChIKey is WYANPVUZKIZMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33Cl2F4N5O5/c1-19-16-21(17-20(2)34(19)53)33-26-12-13-27-32(38(56)52(36(27)54)50(3)35-30(43)14-15-31(48-35)41(45,46)47)28(26)18-29-37(55)51(49-25-10-8-24(44)9-11-25)39(57)40(29,33)22-4-6-23(42)7-5-22/h4-12,14-17,27-29,32-33,49,53H,13,18H2,1-3H3.

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

6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 822.64 g/mol, XLogP of 7.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6a-(4-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(4-fluoroanilino)-6-(4-hydroxy-3,5-dimethylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5167570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).