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

C41H31Cl2F3N4O6 — CID 6649684

About (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-methylphenyl)-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-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-methylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6649684) has the molecular formula C41H31Cl2F3N4O6 and a molecular weight of 803.62 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-methylphenyl)-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-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-methylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6649684
• Molecular Formula: C41H31Cl2F3N4O6
• Molecular Weight: 803.62 g/mol
• Exact Mass: 802.16
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-methylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CC(=O)c1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(Nc5ncc(C(F)(F)F)cc5Cl)C(=O)[C@@]3(c3ccc(Cl)cc3)[C@H]4c3ccc(O)c(C)c3)C2=O)cc1
• InChI: InChI=1S/C41H31Cl2F3N4O6/c1-19-15-22(5-14-32(19)52)34-27-12-13-28-33(38(55)49(36(28)53)26-10-3-21(4-11-26)20(2)51)29(27)17-30-37(54)50(39(56)40(30,34)23-6-8-25(42)9-7-23)48-35-31(43)16-24(18-47-35)41(44,45)46/h3-12,14-16,18,28-30,33-34,52H,13,17H2,1-2H3,(H,47,48)/t28-,29+,30-,33-,34-,40+/m0/s1
• InChIKey: OBJFAPZPCNLOQT-NFDMOQODSA-N
• XLogP: 7.81
• 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	803.62
LogP ≤ 5	7.81
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 (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-methylphenyl)-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-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-methylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6649684) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-methylphenyl)-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-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-methylphenyl)-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-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-methylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CC(=O)c1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(Nc5ncc(C(F)(F)F)cc5Cl)C(=O)[C@@]3(c3ccc(Cl)cc3)[C@H]4c3ccc(O)c(C)c3)C2=O)cc1.

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

The InChIKey is OBJFAPZPCNLOQT-NFDMOQODSA-N. The full InChI is InChI=1S/C41H31Cl2F3N4O6/c1-19-15-22(5-14-32(19)52)34-27-12-13-28-33(38(55)49(36(28)53)26-10-3-21(4-11-26)20(2)51)29(27)17-30-37(54)50(39(56)40(30,34)23-6-8-25(42)9-7-23)48-35-31(43)16-24(18-47-35)41(44,45)46/h3-12,14-16,18,28-30,33-34,52H,13,17H2,1-2H3,(H,47,48)/t28-,29+,30-,33-,34-,40+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-methylphenyl)-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-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-methylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 803.62 g/mol, XLogP of 7.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(4-hydroxy-3-methylphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6649684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).