6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-(1-hydroxynaphthalen-2-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C42H35Cl2F3N4O5 — CID 3591152

About 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-(1-hydroxynaphthalen-2-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-(1-hydroxynaphthalen-2-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 3591152) has the molecular formula C42H35Cl2F3N4O5 and a molecular weight of 803.67 g/mol. Its IUPAC name is 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-(1-hydroxynaphthalen-2-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-(1-hydroxynaphthalen-2-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 3591152
• Molecular Formula: C42H35Cl2F3N4O5
• Molecular Weight: 803.67 g/mol
• Exact Mass: 802.19
• IUPAC Name: 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-(1-hydroxynaphthalen-2-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1C2CC3C(=CCC4C(=O)N(C5CCCCC5)C(=O)C43)C(c3ccc4ccccc4c3O)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C42H35Cl2F3N4O5/c43-24-13-11-22(12-14-24)41-31(38(54)51(40(41)56)49-36-32(44)18-23(20-48-36)42(45,46)47)19-30-27(34(41)29-15-10-21-6-4-5-9-26(21)35(29)52)16-17-28-33(30)39(55)50(37(28)53)25-7-2-1-3-8-25/h4-6,9-16,18,20,25,28,30-31,33-34,52H,1-3,7-8,17,19H2,(H,48,49)
• InChIKey: QFWGLUOWKFOZLS-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 119.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.67
LogP ≤ 5	8.58
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 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-(1-hydroxynaphthalen-2-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-(1-hydroxynaphthalen-2-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 3591152) is 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-(1-hydroxynaphthalen-2-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-(1-hydroxynaphthalen-2-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-(1-hydroxynaphthalen-2-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC3C(=CCC4C(=O)N(C5CCCCC5)C(=O)C43)C(c3ccc4ccccc4c3O)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-(1-hydroxynaphthalen-2-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is QFWGLUOWKFOZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35Cl2F3N4O5/c43-24-13-11-22(12-14-24)41-31(38(54)51(40(41)56)49-36-32(44)18-23(20-48-36)42(45,46)47)19-30-27(34(41)29-15-10-21-6-4-5-9-26(21)35(29)52)16-17-28-33(30)39(55)50(37(28)53)25-7-2-1-3-8-25/h4-6,9-16,18,20,25,28,30-31,33-34,52H,1-3,7-8,17,19H2,(H,48,49).

What are the key properties of 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-(1-hydroxynaphthalen-2-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-(1-hydroxynaphthalen-2-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 803.67 g/mol, XLogP of 8.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-cyclohexyl-6-(1-hydroxynaphthalen-2-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 3591152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).