4-[3-oxo-7-[[3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

C27H28F3N3O6S — CID 58389018

About 4-[3-oxo-7-[[3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

4-[3-oxo-7-[[3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 58389018) has the molecular formula C27H28F3N3O6S and a molecular weight of 579.60 g/mol. Its IUPAC name is 4-[3-oxo-7-[[3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[3-oxo-7-[[3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 58389018
• Molecular Formula: C27H28F3N3O6S
• Molecular Weight: 579.60 g/mol
• Exact Mass: 579.17
• IUPAC Name: 4-[3-oxo-7-[[3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: O=C1CCC(N2Cc3c(OCc4cccc(CN5CCN(S(=O)(=O)C(F)(F)F)CC5)c4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C27H28F3N3O6S/c28-27(29,30)40(37,38)32-11-9-31(10-12-32)15-18-3-1-4-19(13-18)17-39-25-6-2-5-21-22(25)16-33(26(21)36)23-8-7-20(34)14-24(23)35/h1-6,13,23H,7-12,14-17H2
• InChIKey: SLUIYLACVGRCNZ-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 104.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.60
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-7-[[3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[3-oxo-7-[[3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 58389018) is 4-[3-oxo-7-[[3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[3-oxo-7-[[3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[3-oxo-7-[[3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is O=C1CCC(N2Cc3c(OCc4cccc(CN5CCN(S(=O)(=O)C(F)(F)F)CC5)c4)cccc3C2=O)C(=O)C1.

What is the InChIKey of 4-[3-oxo-7-[[3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is SLUIYLACVGRCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O6S/c28-27(29,30)40(37,38)32-11-9-31(10-12-32)15-18-3-1-4-19(13-18)17-39-25-6-2-5-21-22(25)16-33(26(21)36)23-8-7-20(34)14-24(23)35/h1-6,13,23H,7-12,14-17H2.

What are the key properties of 4-[3-oxo-7-[[3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[3-oxo-7-[[3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 579.60 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-oxo-7-[[3-[[4-(trifluoromethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 58389018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).