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

C39H31Cl2F3N4O5 — CID 5061865

About 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(1-hydroxynaphthalen-2-yl)-2-propyl-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-(1-hydroxynaphthalen-2-yl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5061865) has the molecular formula C39H31Cl2F3N4O5 and a molecular weight of 763.60 g/mol. Its IUPAC name is 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(1-hydroxynaphthalen-2-yl)-2-propyl-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-(1-hydroxynaphthalen-2-yl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 5061865
• Molecular Formula: C39H31Cl2F3N4O5
• Molecular Weight: 763.60 g/mol
• Exact Mass: 762.16
• IUPAC Name: 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(1-hydroxynaphthalen-2-yl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCCN1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ncc(C(F)(F)F)cc5Cl)C(=O)C4(c4ccc(Cl)cc4)C3c3ccc4ccccc4c3O)C2C1=O
• InChI: InChI=1S/C39H31Cl2F3N4O5/c1-2-15-47-34(50)25-14-13-24-27(30(25)36(47)52)17-28-35(51)48(46-33-29(41)16-21(18-45-33)39(42,43)44)37(53)38(28,20-8-10-22(40)11-9-20)31(24)26-12-7-19-5-3-4-6-23(19)32(26)49/h3-13,16,18,25,27-28,30-31,49H,2,14-15,17H2,1H3,(H,45,46)
• InChIKey: NVIUPODOBVPEHI-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 119.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.60
LogP ≤ 5	7.66
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]-6-(1-hydroxynaphthalen-2-yl)-2-propyl-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-(1-hydroxynaphthalen-2-yl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5061865) is 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(1-hydroxynaphthalen-2-yl)-2-propyl-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-(1-hydroxynaphthalen-2-yl)-2-propyl-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-(1-hydroxynaphthalen-2-yl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCCN1C(=O)C2CC=C3C(CC4C(=O)N(Nc5ncc(C(F)(F)F)cc5Cl)C(=O)C4(c4ccc(Cl)cc4)C3c3ccc4ccccc4c3O)C2C1=O.

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

The InChIKey is NVIUPODOBVPEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31Cl2F3N4O5/c1-2-15-47-34(50)25-14-13-24-27(30(25)36(47)52)17-28-35(51)48(46-33-29(41)16-21(18-45-33)39(42,43)44)37(53)38(28,20-8-10-22(40)11-9-20)31(24)26-12-7-19-5-3-4-6-23(19)32(26)49/h3-13,16,18,25,27-28,30-31,49H,2,14-15,17H2,1H3,(H,45,46).

What are the key properties of 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(1-hydroxynaphthalen-2-yl)-2-propyl-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-(1-hydroxynaphthalen-2-yl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 763.60 g/mol, XLogP of 7.66, 6 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]-6-(1-hydroxynaphthalen-2-yl)-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5061865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).