6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide

C35H29F3N4O7 — CID 5204921

About 6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide

6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide (PubChem CID 5204921) has the molecular formula C35H29F3N4O7 and a molecular weight of 674.63 g/mol. Its IUPAC name is 6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide.

Molecular Properties

• Compound Name: 6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
• PubChem CID: 5204921
• Molecular Formula: C35H29F3N4O7
• Molecular Weight: 674.63 g/mol
• Exact Mass: 674.20
• IUPAC Name: 6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
• SMILES: Cc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(C(N)=O)C(=O)C54)C(c4cc(OC(F)(F)F)ccc4O)C3(c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C35H29F3N4O7/c1-17-7-9-19(10-8-17)40-42-30(45)25-16-23-21(12-13-22-27(23)31(46)41(29(22)44)33(39)48)28(34(25,32(42)47)18-5-3-2-4-6-18)24-15-20(11-14-26(24)43)49-35(36,37)38/h2-12,14-15,22-23,25,27-28,40,43H,13,16H2,1H3,(H2,39,48)
• InChIKey: ZVVVPQIIWRMCCX-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 159.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.63
LogP ≤ 5	4.66
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 6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?

The IUPAC name of 6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide (CID 5204921) is 6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide.

What is the SMILES notation for 6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?

The canonical SMILES for 6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide is Cc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(C(N)=O)C(=O)C54)C(c4cc(OC(F)(F)F)ccc4O)C3(c3ccccc3)C2=O)cc1.

What is the InChIKey of 6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?

The InChIKey is ZVVVPQIIWRMCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F3N4O7/c1-17-7-9-19(10-8-17)40-42-30(45)25-16-23-21(12-13-22-27(23)31(46)41(29(22)44)33(39)48)28(34(25,32(42)47)18-5-3-2-4-6-18)24-15-20(11-14-26(24)43)49-35(36,37)38/h2-12,14-15,22-23,25,27-28,40,43H,13,16H2,1H3,(H2,39,48).

What are the key properties of 6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?

6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide has a molecular weight of 674.63 g/mol, XLogP of 4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide is sourced from PubChem (CID 5204921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).