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

C43H31Cl2F3N4O5 — CID 4053453

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

8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4053453) has the molecular formula C43H31Cl2F3N4O5 and a molecular weight of 811.64 g/mol. Its IUPAC name is 8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4053453
• Molecular Formula: C43H31Cl2F3N4O5
• Molecular Weight: 811.64 g/mol
• Exact Mass: 810.16
• IUPAC Name: 8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CN(c1nc(C(F)(F)F)ccc1Cl)N1C(=O)C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3ccc(O)c4ccccc34)C2C1=O
• InChI: InChI=1S/C43H31Cl2F3N4O5/c1-50(37-32(45)17-19-34(49-37)43(46,47)48)52-38(54)29-15-14-28-30(35(29)40(52)56)21-31-39(55)51(24-11-7-10-23(44)20-24)41(57)42(31,22-8-3-2-4-9-22)36(28)27-16-18-33(53)26-13-6-5-12-25(26)27/h2-14,16-20,29-31,35-36,53H,15,21H2,1H3
• InChIKey: FGNJCCWLSKAIOQ-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 111.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.64
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
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 8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4053453) is 8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxynaphthalen-1-yl)-6a-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 8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CN(c1nc(C(F)(F)F)ccc1Cl)N1C(=O)C2CC=C3C(CC4C(=O)N(c5cccc(Cl)c5)C(=O)C4(c4ccccc4)C3c3ccc(O)c4ccccc34)C2C1=O.

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

The InChIKey is FGNJCCWLSKAIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31Cl2F3N4O5/c1-50(37-32(45)17-19-34(49-37)43(46,47)48)52-38(54)29-15-14-28-30(35(29)40(52)56)21-31-39(55)51(24-11-7-10-23(44)20-24)41(57)42(31,22-8-3-2-4-9-22)36(28)27-16-18-33(53)26-13-6-5-12-25(26)27/h2-14,16-20,29-31,35-36,53H,15,21H2,1H3.

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

8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 811.64 g/mol, XLogP of 8.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chlorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxynaphthalen-1-yl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4053453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).