(3aS,6R,6aS,9aR,10aS,10bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C41H33Cl3F3N5O6 — CID 6654974

About (3aS,6R,6aS,9aR,10aS,10bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6654974) has the molecular formula C41H33Cl3F3N5O6 and a molecular weight of 855.10 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6654974
• Molecular Formula: C41H33Cl3F3N5O6
• Molecular Weight: 855.10 g/mol
• Exact Mass: 853.14
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CC[C@@H]4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)[C@@H]42)[C@@H]3c2ccc(O)c(C)c2)cc1
• InChI: InChI=1S/C41H33Cl3F3N5O6/c1-19-16-20(4-14-31(19)53)34-24-10-11-25-33(38(56)52(36(25)54)50(2)35-28(43)12-15-32(48-35)41(45,46)47)26(24)18-27-37(55)51(49-30-13-7-22(42)17-29(30)44)39(57)40(27,34)21-5-8-23(58-3)9-6-21/h4-10,12-17,25-27,33-34,49,53H,11,18H2,1-3H3/t25-,26+,27-,33-,34-,40+/m0/s1
• InChIKey: JAWUGLCWQBLRSE-PLJYLVHASA-N
• XLogP: 8.12
• TPSA: 132.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.10
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 (3aS,6R,6aS,9aR,10aS,10bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6654974) is (3aS,6R,6aS,9aR,10aS,10bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CC[C@@H]4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)[C@@H]42)[C@@H]3c2ccc(O)c(C)c2)cc1.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is JAWUGLCWQBLRSE-PLJYLVHASA-N. The full InChI is InChI=1S/C41H33Cl3F3N5O6/c1-19-16-20(4-14-31(19)53)34-24-10-11-25-33(38(56)52(36(25)54)50(2)35-28(43)12-15-32(48-35)41(45,46)47)26(24)18-27-37(55)51(49-30-13-7-22(42)17-29(30)44)39(57)40(27,34)21-5-8-23(58-3)9-6-21/h4-10,12-17,25-27,33-34,49,53H,11,18H2,1-3H3/t25-,26+,27-,33-,34-,40+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 855.10 g/mol, XLogP of 8.12, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-8-(2,4-dichloroanilino)-6-(4-hydroxy-3-methylphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6654974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).