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

C28H30F3N3O6S — CID 58388951

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

4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 58388951) has the molecular formula C28H30F3N3O6S and a molecular weight of 593.62 g/mol. Its IUPAC name is 4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 58388951
• Molecular Formula: C28H30F3N3O6S
• Molecular Weight: 593.62 g/mol
• Exact Mass: 593.18
• IUPAC Name: 4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)CC(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)C1
• InChI: InChI=1S/C28H30F3N3O6S/c29-28(30,31)18-41(38,39)33-12-10-32(11-13-33)15-19-4-6-20(7-5-19)17-40-26-3-1-2-22-23(26)16-34(27(22)37)24-9-8-21(35)14-25(24)36/h1-7,24H,8-18H2
• InChIKey: QQIDQYNQORTCAI-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 104.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.62
LogP ≤ 5	2.92
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-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 58388951) is 4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

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

The canonical SMILES for 4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is O=C1CCC(N2Cc3c(OCc4ccc(CN5CCN(S(=O)(=O)CC(F)(F)F)CC5)cc4)cccc3C2=O)C(=O)C1.

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

The InChIKey is QQIDQYNQORTCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O6S/c29-28(30,31)18-41(38,39)33-12-10-32(11-13-33)15-19-4-6-20(7-5-19)17-40-26-3-1-2-22-23(26)16-34(27(22)37)24-9-8-21(35)14-25(24)36/h1-7,24H,8-18H2.

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

4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 593.62 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-oxo-7-[[4-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 58388951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).