(3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C35H28ClF3N2O6 — CID 6656971

About (3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-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-4-methylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6656971) has the molecular formula C35H28ClF3N2O6 and a molecular weight of 665.06 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-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-4-methylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6656971
• Molecular Formula: C35H28ClF3N2O6
• Molecular Weight: 665.06 g/mol
• Exact Mass: 664.16
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5ccccc5)C(=O)[C@@]3(C)[C@H]4c3cc(OC(F)(F)F)ccc3O)C2=O)cc1Cl
• InChI: InChI=1S/C35H28ClF3N2O6/c1-17-8-9-19(14-26(17)36)40-30(43)22-12-11-21-23(28(22)32(40)45)16-25-31(44)41(18-6-4-3-5-7-18)33(46)34(25,2)29(21)24-15-20(10-13-27(24)42)47-35(37,38)39/h3-11,13-15,22-23,25,28-29,42H,12,16H2,1-2H3/t22-,23+,25-,28-,29+,34+/m0/s1
• InChIKey: NBUKOEBVXZDCRK-QTALLFOUSA-N
• XLogP: 6.69
• TPSA: 104.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.06
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-4-methylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-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-4-methylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6656971) is (3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-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-4-methylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-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-4-methylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1ccc(N2C(=O)[C@H]3[C@H](CC=C4[C@H]3C[C@H]3C(=O)N(c5ccccc5)C(=O)[C@@]3(C)[C@H]4c3cc(OC(F)(F)F)ccc3O)C2=O)cc1Cl.

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

The InChIKey is NBUKOEBVXZDCRK-QTALLFOUSA-N. The full InChI is InChI=1S/C35H28ClF3N2O6/c1-17-8-9-19(14-26(17)36)40-30(43)22-12-11-21-23(28(22)32(40)45)16-25-31(44)41(18-6-4-3-5-7-18)33(46)34(25,2)29(21)24-15-20(10-13-27(24)42)47-35(37,38)39/h3-11,13-15,22-23,25,28-29,42H,12,16H2,1-2H3/t22-,23+,25-,28-,29+,34+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-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-4-methylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 665.06 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2-(3-chloro-4-methylphenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6656971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).