(3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-(3-fluoro-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C41H28Cl2F7N3O6 — CID 6654232

About (3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-(3-fluoro-2-hydroxyphenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-(3-fluoro-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6654232) has the molecular formula C41H28Cl2F7N3O6 and a molecular weight of 862.58 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-(3-fluoro-2-hydroxyphenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-(3-fluoro-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6654232
• Molecular Formula: C41H28Cl2F7N3O6
• Molecular Weight: 862.58 g/mol
• Exact Mass: 861.12
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-(3-fluoro-2-hydroxyphenyl)-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(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)[C@@H]42)[C@@H]3c2cccc(F)c2O)cc1
• InChI: InChI=1S/C41H28Cl2F7N3O6/c1-59-23-8-5-18(6-9-23)39-28(36(56)53(38(39)58)51-31-12-7-21(42)16-29(31)43)17-27-24(33(39)26-3-2-4-30(44)34(26)54)10-11-25-32(27)37(57)52(35(25)55)22-14-19(40(45,46)47)13-20(15-22)41(48,49)50/h2-10,12-16,25,27-28,32-33,51,54H,11,17H2,1H3/t25-,27+,28-,32-,33+,39+/m0/s1
• InChIKey: AJMMIEPQADEOIW-QOPJGPGDSA-N
• XLogP: 9.07
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.58
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	2
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 (3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-(3-fluoro-2-hydroxyphenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-(3-fluoro-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6654232) is (3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-(3-fluoro-2-hydroxyphenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-(3-fluoro-2-hydroxyphenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-(3-fluoro-2-hydroxyphenyl)-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(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)[C@@H]42)[C@@H]3c2cccc(F)c2O)cc1.

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

The InChIKey is AJMMIEPQADEOIW-QOPJGPGDSA-N. The full InChI is InChI=1S/C41H28Cl2F7N3O6/c1-59-23-8-5-18(6-9-23)39-28(36(56)53(38(39)58)51-31-12-7-21(42)16-29(31)43)17-27-24(33(39)26-3-2-4-30(44)34(26)54)10-11-25-32(27)37(57)52(35(25)55)22-14-19(40(45,46)47)13-20(15-22)41(48,49)50/h2-10,12-16,25,27-28,32-33,51,54H,11,17H2,1H3/t25-,27+,28-,32-,33+,39+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-(3-fluoro-2-hydroxyphenyl)-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-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-(3-fluoro-2-hydroxyphenyl)-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 862.58 g/mol, XLogP of 9.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(2,4-dichloroanilino)-6-(3-fluoro-2-hydroxyphenyl)-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 6654232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).