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

C42H28Cl3F3N4O5 — CID 6650968

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

(3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-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 6650968) has the molecular formula C42H28Cl3F3N4O5 and a molecular weight of 832.06 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-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: (3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-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: 6650968
• Molecular Formula: C42H28Cl3F3N4O5
• Molecular Weight: 832.06 g/mol
• Exact Mass: 830.11
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-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=C1[C@@H]2C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(Cl)cc5)C(=O)[C@@H]43)[C@H](c3ccc4ccccc4c3O)[C@]2(c2ccc(Cl)cc2)C(=O)N1Nc1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C42H28Cl3F3N4O5/c43-23-8-6-21(7-9-23)41-31(38(55)52(40(41)57)50-36-32(45)17-22(19-49-36)42(46,47)48)18-30-27(34(41)29-14-5-20-3-1-2-4-26(20)35(29)53)15-16-28-33(30)39(56)51(37(28)54)25-12-10-24(44)11-13-25/h1-15,17,19,28,30-31,33-34,53H,16,18H2,(H,49,50)/t28-,30+,31-,33-,34+,41+/m0/s1
• InChIKey: HVLZVVLFFHGSMO-KYLMWHMPSA-N
• XLogP: 9.11
• TPSA: 119.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.06
LogP ≤ 5	9.11
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 (3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-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 (3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(1-hydroxynaphthalen-2-yl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6650968) is (3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-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 (3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-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 (3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-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=C1[C@@H]2C[C@@H]3C(=CC[C@@H]4C(=O)N(c5ccc(Cl)cc5)C(=O)[C@@H]43)[C@H](c3ccc4ccccc4c3O)[C@]2(c2ccc(Cl)cc2)C(=O)N1Nc1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-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 HVLZVVLFFHGSMO-KYLMWHMPSA-N. The full InChI is InChI=1S/C42H28Cl3F3N4O5/c43-23-8-6-21(7-9-23)41-31(38(55)52(40(41)57)50-36-32(45)17-22(19-49-36)42(46,47)48)18-30-27(34(41)29-14-5-20-3-1-2-4-26(20)35(29)53)15-16-28-33(30)39(56)51(37(28)54)25-12-10-24(44)11-13-25/h1-15,17,19,28,30-31,33-34,53H,16,18H2,(H,49,50)/t28-,30+,31-,33-,34+,41+/m0/s1.

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

(3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-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 832.06 g/mol, XLogP of 9.11, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-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 6650968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).