(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C34H21Cl3F8N4O5 — CID 6645208

About (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6645208) has the molecular formula C34H21Cl3F8N4O5 and a molecular weight of 823.91 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6645208
• Molecular Formula: C34H21Cl3F8N4O5
• Molecular Weight: 823.91 g/mol
• Exact Mass: 822.04
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1cc([C@H]2C3=CC[C@@H]4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)[C@@]23Cl)ccc1O
• InChI: InChI=1S/C34H21Cl3F8N4O5/c1-11-9-12(3-7-17(11)50)20-13-4-5-14-19(29(52)49(28(14)51)47(2)27-16(35)6-8-18(46-27)34(43,44)45)15(13)10-32(36)30(53)48(31(54)33(20,32)37)26-24(41)22(39)21(38)23(40)25(26)42/h3-4,6-9,14-15,19-20,50H,5,10H2,1-2H3/t14-,15+,19-,20-,32+,33-/m0/s1
• InChIKey: GPSRBPBZPXITQQ-POYVGYFWSA-N
• XLogP: 7.08
• TPSA: 111.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.91
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6645208) is (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1cc([C@H]2C3=CC[C@@H]4C(=O)N(N(C)c5nc(C(F)(F)F)ccc5Cl)C(=O)[C@@H]4[C@@H]3C[C@@]3(Cl)C(=O)N(c4c(F)c(F)c(F)c(F)c4F)C(=O)[C@@]23Cl)ccc1O.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is GPSRBPBZPXITQQ-POYVGYFWSA-N. The full InChI is InChI=1S/C34H21Cl3F8N4O5/c1-11-9-12(3-7-17(11)50)20-13-4-5-14-19(29(52)49(28(14)51)47(2)27-16(35)6-8-18(46-27)34(43,44)45)15(13)10-32(36)30(53)48(31(54)33(20,32)37)26-24(41)22(39)21(38)23(40)25(26)42/h3-4,6-9,14-15,19-20,50H,5,10H2,1-2H3/t14-,15+,19-,20-,32+,33-/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 823.91 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-3-methylphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6645208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).