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

C29H25F3N4O5 — CID 58389255

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

2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione (PubChem CID 58389255) has the molecular formula C29H25F3N4O5 and a molecular weight of 566.54 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-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-imidazo[1,2-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
• PubChem CID: 58389255
• Molecular Formula: C29H25F3N4O5
• Molecular Weight: 566.54 g/mol
• Exact Mass: 566.18
• IUPAC Name: 2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCn6cc(C(F)(F)F)nc6C5)cc4)c3C2=O)C(=O)C1
• InChI: InChI=1S/C29H25F3N4O5/c30-29(31,32)24-14-35-11-10-34(15-25(35)33-24)13-17-4-6-18(7-5-17)16-41-23-3-1-2-20-26(23)28(40)36(27(20)39)21-9-8-19(37)12-22(21)38/h1-7,14,21H,8-13,15-16H2
• InChIKey: OTIUEGFFPBGCSQ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 101.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.54
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-imidazo[1,2-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-imidazo[1,2-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione (CID 58389255) is 2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-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-imidazo[1,2-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-imidazo[1,2-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCn6cc(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-imidazo[1,2-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?

The InChIKey is OTIUEGFFPBGCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O5/c30-29(31,32)24-14-35-11-10-34(15-25(35)33-24)13-17-4-6-18(7-5-17)16-41-23-3-1-2-20-26(23)28(40)36(27(20)39)21-9-8-19(37)12-22(21)38/h1-7,14,21H,8-13,15-16H2.

What are the key properties of 2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione?

2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione has a molecular weight of 566.54 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dioxocyclohexyl)-4-[[4-[[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]phenyl]methoxy]isoindole-1,3-dione is sourced from PubChem (CID 58389255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).