2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione

C28H26F3N5O5 — CID 58389267

IUPAC2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCN6NC(C(F)(F)F)=NC6C5)cc4)c3C2=O)C(=O)C1
InChIInChI=1S/C28H26F3N5O5/c29-28(30,31)27-32-23-14-34(10-11-35(23)33-27)13-16-4-6-17(7-5-16)15-41-22-3-1-2-19-24(22)26(40)36(25(19)39)20-9-8-18(37)12-21(20)38/h1-7,20,23H,8-15H2,(H,32,33)
InChIKeyGQUKTGAGUUJFTD-UHFFFAOYSA-N
MW569.54 g/mol
LogP2.47
Rot. Bonds6

About 2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione (PubChem CID 58389267) has the molecular formula C28H26F3N5O5 and a molecular weight of 569.54 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
PubChem CID58389267
Molecular FormulaC28H26F3N5O5
Molecular Weight569.54 g/mol
Exact Mass569.19
IUPAC Name2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCN6NC(C(F)(F)F)=NC6C5)cc4)c3C2=O)C(=O)C1
InChIInChI=1S/C28H26F3N5O5/c29-28(30,31)27-32-23-14-34(10-11-35(23)33-27)13-16-4-6-17(7-5-16)15-41-22-3-1-2-19-24(22)26(40)36(25(19)39)20-9-8-18(37)12-21(20)38/h1-7,20,23H,8-15H2,(H,32,33)
InChIKeyGQUKTGAGUUJFTD-UHFFFAOYSA-N
XLogP2.47
TPSA111.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.54
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione with MolForge

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Related Compounds

3-[3-oxo-7-[[4-(trifluoromethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53354623
4-[7-[[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58388884
2-(2,4-Dioxocyclohexyl)-4-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
CID 58388899
2-(2,4-Dioxocyclohexyl)-4-[[4-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
CID 58388961
2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
CID 58389002
4-[[4-[[4-(2,4-Difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 58389007
(4S)-4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58389062
2-(2,4-Dioxocyclohexyl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
CID 58389123
4-[3-oxo-7-[[4-[[(2S)-2-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58389128
4-[7-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58389158
4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58389160
4-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58389190

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione (CID 58389267) is 2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCN6NC(C(F)(F)F)=NC6C5)cc4)c3C2=O)C(=O)C1.
What is the InChIKey of 2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?
The InChIKey is GQUKTGAGUUJFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O5/c29-28(30,31)27-32-23-14-34(10-11-35(23)33-27)13-16-4-6-17(7-5-16)15-41-22-3-1-2-19-24(22)26(40)36(25(19)39)20-9-8-18(37)12-21(20)38/h1-7,20,23H,8-15H2,(H,32,33).
What are the key properties of 2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?
2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione has a molecular weight of 569.54 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-5,6,8,8a-tetrahydro-3H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione is sourced from PubChem (CID 58389267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).