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

C42H31ClF7N3O6 — CID 6649862

About (3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-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]-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6649862) has the molecular formula C42H31ClF7N3O6 and a molecular weight of 842.16 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-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]-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6649862
• Molecular Formula: C42H31ClF7N3O6
• Molecular Weight: 842.16 g/mol
• Exact Mass: 841.18
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(F)cc4)C(=O)[C@@]23c2ccc(Cl)cc2)ccc1O
• InChI: InChI=1S/C42H31ClF7N3O6/c1-2-59-33-15-20(3-14-32(33)54)35-28-12-13-29-34(38(57)52(36(29)55)27-17-22(41(45,46)47)16-23(18-27)42(48,49)50)30(28)19-31-37(56)53(51-26-10-8-25(44)9-11-26)39(58)40(31,35)21-4-6-24(43)7-5-21/h3-12,14-18,29-31,34-35,51,54H,2,13,19H2,1H3/t29-,30+,31-,34-,35-,40+/m0/s1
• InChIKey: PYUQJWSYFQFBHA-KNXOMUSVSA-N
• XLogP: 8.81
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.16
LogP ≤ 5	8.81
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]-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-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]-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6649862) is (3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-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]-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-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]-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(F)cc4)C(=O)[C@@]23c2ccc(Cl)cc2)ccc1O.

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

The InChIKey is PYUQJWSYFQFBHA-KNXOMUSVSA-N. The full InChI is InChI=1S/C42H31ClF7N3O6/c1-2-59-33-15-20(3-14-32(33)54)35-28-12-13-29-34(38(57)52(36(29)55)27-17-22(41(45,46)47)16-23(18-27)42(48,49)50)30(28)19-31-37(56)53(51-26-10-8-25(44)9-11-26)39(58)40(31,35)21-4-6-24(43)7-5-21/h3-12,14-18,29-31,34-35,51,54H,2,13,19H2,1H3/t29-,30+,31-,34-,35-,40+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-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]-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 842.16 g/mol, XLogP of 8.81, 7 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]-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6649862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).