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

C36H32ClF3N4O6 — CID 4598936

IUPAC2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN(c1nc(C(F)(F)F)ccc1Cl)N1C(=O)C2CC=C3C(CC4C(=O)N(c5ccccc5)C(=O)C4(C)C3c3ccc(OCCO)cc3)C2C1=O
InChIInChI=1S/C36H32ClF3N4O6/c1-35-25(32(47)43(34(35)49)20-6-4-3-5-7-20)18-24-22(29(35)19-8-10-21(11-9-19)50-17-16-45)12-13-23-28(24)33(48)44(31(23)46)42(2)30-26(37)14-15-27(41-30)36(38,39)40/h3-12,14-15,23-25,28-29,45H,13,16-18H2,1-2H3
InChIKeyARFCBRMNKSJHFJ-UHFFFAOYSA-N
MW709.12 g/mol
LogP5.41
Rot. Bonds7

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

2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4598936) has the molecular formula C36H32ClF3N4O6 and a molecular weight of 709.12 g/mol. Its IUPAC name is 2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4598936
Molecular FormulaC36H32ClF3N4O6
Molecular Weight709.12 g/mol
Exact Mass708.20
IUPAC Name2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCN(c1nc(C(F)(F)F)ccc1Cl)N1C(=O)C2CC=C3C(CC4C(=O)N(c5ccccc5)C(=O)C4(C)C3c3ccc(OCCO)cc3)C2C1=O
InChIInChI=1S/C36H32ClF3N4O6/c1-35-25(32(47)43(34(35)49)20-6-4-3-5-7-20)18-24-22(29(35)19-8-10-21(11-9-19)50-17-16-45)12-13-23-28(24)33(48)44(31(23)46)42(2)30-26(37)14-15-27(41-30)36(38,39)40/h3-12,14-15,23-25,28-29,45H,13,16-18H2,1-2H3
InChIKeyARFCBRMNKSJHFJ-UHFFFAOYSA-N
XLogP5.41
TPSA120.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.12
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-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

(3aS,6R,6aS,9aR,10aS,10bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxy-2,6-dimethoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658470
(3aS,6R,6aS,9aR,10aS,10bR)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6660066
6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3558286
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655772
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-chlorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659708
2-ethyl-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4048356
(3aS,6S,6aS,9aR,10aS,10bR)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659698
(3aS,6S,6aS,9aR,10aS,10bR)-2-(4-ethenylphenyl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659703
8-(3-chloro-4-fluorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4197552
2-(4-benzoylphenyl)-8-(3-chloro-4-fluorophenyl)-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4668627
8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4229582
6a,9a-dichloro-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[2-(2-hydroxyethoxy)phenyl]-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3248264

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4598936) is 2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-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 2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-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(c5ccccc5)C(=O)C4(C)C3c3ccc(OCCO)cc3)C2C1=O.
What is the InChIKey of 2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is ARFCBRMNKSJHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32ClF3N4O6/c1-35-25(32(47)43(34(35)49)20-6-4-3-5-7-20)18-24-22(29(35)19-8-10-21(11-9-19)50-17-16-45)12-13-23-28(24)33(48)44(31(23)46)42(2)30-26(37)14-15-27(41-30)36(38,39)40/h3-12,14-15,23-25,28-29,45H,13,16-18H2,1-2H3.
What are the key properties of 2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 709.12 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-[4-(2-hydroxyethoxy)phenyl]-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4598936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).