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

C28H24F3N5O5 — CID 58389002

About 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

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 (PubChem CID 58389002) has the molecular formula C28H24F3N5O5 and a molecular weight of 567.52 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58389002
• Molecular Formula: C28H24F3N5O5
• Molecular Weight: 567.52 g/mol
• Exact Mass: 567.17
• IUPAC Name: 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
• SMILES: O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCn6nc(C(F)(F)F)nc6C5)cc4)c3C2=O)C(=O)C1
• InChI: InChI=1S/C28H24F3N5O5/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/h1-7,20H,8-15H2
• InChIKey: BVQJPTLKTNVFCA-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 114.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.52
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 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)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?

The InChIKey is BVQJPTLKTNVFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O5/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/h1-7,20H,8-15H2.

What are the key properties of 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?

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 has a molecular weight of 567.52 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 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)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione is sourced from PubChem (CID 58389002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).