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

C40H26Cl2F7N3O5 — CID 5008640

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-chloro-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1C2CC3C(=CCC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C43)C(c3cc(Cl)ccc3O)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ccc(F)cc1
InChIInChI=1S/C40H26Cl2F7N3O5/c41-21-3-1-18(2-4-21)38-30(35(55)52(37(38)57)50-24-8-6-23(43)7-9-24)17-28-26(33(38)29-16-22(42)5-12-31(29)53)10-11-27-32(28)36(56)51(34(27)54)25-14-19(39(44,45)46)13-20(15-25)40(47,48)49/h1-10,12-16,27-28,30,32-33,50,53H,11,17H2
InChIKeyDGLHKMLSJVWMQU-UHFFFAOYSA-N
MW832.56 g/mol
LogP9.07
Rot. Bonds5

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

2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-chloro-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 5008640) has the molecular formula C40H26Cl2F7N3O5 and a molecular weight of 832.56 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-chloro-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-chloro-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID5008640
Molecular FormulaC40H26Cl2F7N3O5
Molecular Weight832.56 g/mol
Exact Mass831.11
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-chloro-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1C2CC3C(=CCC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C43)C(c3cc(Cl)ccc3O)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ccc(F)cc1
InChIInChI=1S/C40H26Cl2F7N3O5/c41-21-3-1-18(2-4-21)38-30(35(55)52(37(38)57)50-24-8-6-23(43)7-9-24)17-28-26(33(38)29-16-22(42)5-12-31(29)53)10-11-27-32(28)36(56)51(34(27)54)25-14-19(39(44,45)46)13-20(15-25)40(47,48)49/h1-10,12-16,27-28,30,32-33,50,53H,11,17H2
InChIKeyDGLHKMLSJVWMQU-UHFFFAOYSA-N
XLogP9.07
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.56
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-chloro-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4118636
(3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648950
2-[3,5-bis(trifluoromethyl)phenyl]-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-6-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4641780
(3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6a-(4-chlorophenyl)-6-(3-ethoxy-4-hydroxyphenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6649862
6-(5-bromo-2-hydroxyphenyl)-2-(4-bromophenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4168298
(3aS,6R,6aS,9aR,10aS,10bR)-2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648118
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648956
2,6a-bis(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-4-hydroxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4218988
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-2-hydroxy-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648577
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-2-(4-ethenylphenyl)-8-(4-fluoroanilino)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648949
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxy-5-methoxyphenyl)-2-(4-iodophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5165181
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-2-hydroxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6648187

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-chloro-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-chloro-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 5008640) is 2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-chloro-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-chloro-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-chloro-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1C2CC3C(=CCC4C(=O)N(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(=O)C43)C(c3cc(Cl)ccc3O)C2(c2ccc(Cl)cc2)C(=O)N1Nc1ccc(F)cc1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-chloro-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is DGLHKMLSJVWMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26Cl2F7N3O5/c41-21-3-1-18(2-4-21)38-30(35(55)52(37(38)57)50-24-8-6-23(43)7-9-24)17-28-26(33(38)29-16-22(42)5-12-31(29)53)10-11-27-32(28)36(56)51(34(27)54)25-14-19(39(44,45)46)13-20(15-25)40(47,48)49/h1-10,12-16,27-28,30,32-33,50,53H,11,17H2.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-chloro-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-chloro-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 832.56 g/mol, XLogP of 9.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-6-(5-chloro-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 5008640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).