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

C34H27Cl2F3N4O6 — CID 5184763

About 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[4-(2-hydroxyethoxy)phenyl]-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]-6-[4-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5184763) has the molecular formula C34H27Cl2F3N4O6 and a molecular weight of 715.51 g/mol. Its IUPAC name is 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[4-(2-hydroxyethoxy)phenyl]-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]-6-[4-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5184763
• Molecular Formula: C34H27Cl2F3N4O6
• Molecular Weight: 715.51 g/mol
• Exact Mass: 714.13
• IUPAC Name: 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[4-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: O=C1NC(=O)C2C1CC=C1C2CC2C(=O)N(Nc3ncc(C(F)(F)F)cc3Cl)C(=O)C2(c2ccc(Cl)cc2)C1c1ccc(OCCO)cc1
• InChI: InChI=1S/C34H27Cl2F3N4O6/c35-19-5-3-17(4-6-19)33-24(31(47)43(32(33)48)42-28-25(36)13-18(15-40-28)34(37,38)39)14-23-21(9-10-22-26(23)30(46)41-29(22)45)27(33)16-1-7-20(8-2-16)49-12-11-44/h1-9,13,15,22-24,26-27,44H,10-12,14H2,(H,40,42)(H,41,45,46)
• InChIKey: XDWQQNPWRINSIT-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 137.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.51
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
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 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[4-(2-hydroxyethoxy)phenyl]-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]-6-[4-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5184763) is 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[4-(2-hydroxyethoxy)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 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[4-(2-hydroxyethoxy)phenyl]-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]-6-[4-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1NC(=O)C2C1CC=C1C2CC2C(=O)N(Nc3ncc(C(F)(F)F)cc3Cl)C(=O)C2(c2ccc(Cl)cc2)C1c1ccc(OCCO)cc1.

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

The InChIKey is XDWQQNPWRINSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Cl2F3N4O6/c35-19-5-3-17(4-6-19)33-24(31(47)43(32(33)48)42-28-25(36)13-18(15-40-28)34(37,38)39)14-23-21(9-10-22-26(23)30(46)41-29(22)45)27(33)16-1-7-20(8-2-16)49-12-11-44/h1-9,13,15,22-24,26-27,44H,10-12,14H2,(H,40,42)(H,41,45,46).

What are the key properties of 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[4-(2-hydroxyethoxy)phenyl]-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]-6-[4-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 715.51 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-[4-(2-hydroxyethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5184763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).