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;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate

C90H80F6N12O15 — CID 159967289

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;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate

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;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate (PubChem CID 159967289) has the molecular formula C90H80F6N12O15 and a molecular weight of 1683.69 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;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate.

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;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate
• PubChem CID: 159967289
• Molecular Formula: C90H80F6N12O15
• Molecular Weight: 1683.69 g/mol
• Exact Mass: 1682.58
• 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;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate
• SMILES: O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCn6cc(C(F)(F)F)nc6C5)cc4)c3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCn6c(nnc6C(F)(F)F)C5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(C[n+]5ccc(-c6ccccn6)cc5)cc4)cccc3C2=O)C(=O)C1.O=C[O-]
• InChI: InChI=1S/C32H28N3O4.C29H25F3N4O5.C28H26F3N5O4.CH2O2/c36-25-11-12-29(30(37)18-25)35-20-27-26(32(35)38)4-3-6-31(27)39-21-23-9-7-22(8-10-23)19-34-16-13-24(14-17-34)28-5-1-2-15-33-28;30-29(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;29-28(30,31)27-33-32-25-15-34(10-11-35(25)27)13-17-4-6-18(7-5-17)16-40-24-3-1-2-20-21(24)14-36(26(20)39)22-9-8-19(37)12-23(22)38;2-1-3/h1-10,13-17,29H,11-12,18-21H2;1-7,14,21H,8-13,15-16H2;1-7,22H,8-16H2;1H,(H,2,3)/q+1;;;/p-1
• InChIKey: FDUINRFRIMGZKT-UHFFFAOYSA-M
• XLogP: 10.00
• TPSA: 320.02 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1683.69
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate?

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;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate (CID 159967289) 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;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate.

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;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate?

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;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate is O=C1CCC(N2C(=O)c3cccc(OCc4ccc(CN5CCn6cc(C(F)(F)F)nc6C5)cc4)c3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCn6c(nnc6C(F)(F)F)C5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(C[n+]5ccc(-c6ccccn6)cc5)cc4)cccc3C2=O)C(=O)C1.O=C[O-].

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;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate?

The InChIKey is FDUINRFRIMGZKT-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H28N3O4.C29H25F3N4O5.C28H26F3N5O4.CH2O2/c36-25-11-12-29(30(37)18-25)35-20-27-26(32(35)38)4-3-6-31(27)39-21-23-9-7-22(8-10-23)19-34-16-13-24(14-17-34)28-5-1-2-15-33-28;30-29(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;29-28(30,31)27-33-32-25-15-34(10-11-35(25)27)13-17-4-6-18(7-5-17)16-40-24-3-1-2-20-21(24)14-36(26(20)39)22-9-8-19(37)12-23(22)38;2-1-3/h1-10,13-17,29H,11-12,18-21H2;1-7,14,21H,8-13,15-16H2;1-7,22H,8-16H2;1H,(H,2,3)/q+1;;;/p-1.

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;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate?

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;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate has a molecular weight of 1683.69 g/mol, XLogP of 10.00, 19 rotatable bonds, 0 hydrogen bond donors, and 23 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;4-[3-oxo-7-[[4-[(4-pyridin-2-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;formate is sourced from PubChem (CID 159967289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).