3-[5-fluoro-3-oxo-7-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C24H22F4N4O6S — CID 169309599

About 3-[5-fluoro-3-oxo-7-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-3-oxo-7-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169309599) has the molecular formula C24H22F4N4O6S and a molecular weight of 570.52 g/mol. Its IUPAC name is 3-[5-fluoro-3-oxo-7-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-3-oxo-7-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169309599
• Molecular Formula: C24H22F4N4O6S
• Molecular Weight: 570.52 g/mol
• Exact Mass: 570.12
• IUPAC Name: 3-[5-fluoro-3-oxo-7-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(cc(F)cc3N3CCN(S(=O)(=O)c4ccccc4OC(F)(F)F)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C24H22F4N4O6S/c25-14-11-15-16(13-32(23(15)35)17-5-6-21(33)29-22(17)34)18(12-14)30-7-9-31(10-8-30)39(36,37)20-4-2-1-3-19(20)38-24(26,27)28/h1-4,11-12,17H,5-10,13H2,(H,29,33,34)
• InChIKey: SCNOVFSDHQUUBS-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 116.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.52
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-oxo-7-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-3-oxo-7-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169309599) is 3-[5-fluoro-3-oxo-7-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-fluoro-3-oxo-7-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-fluoro-3-oxo-7-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(cc(F)cc3N3CCN(S(=O)(=O)c4ccccc4OC(F)(F)F)CC3)C2=O)C(=O)N1.

What is the InChIKey of 3-[5-fluoro-3-oxo-7-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SCNOVFSDHQUUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O6S/c25-14-11-15-16(13-32(23(15)35)17-5-6-21(33)29-22(17)34)18(12-14)30-7-9-31(10-8-30)39(36,37)20-4-2-1-3-19(20)38-24(26,27)28/h1-4,11-12,17H,5-10,13H2,(H,29,33,34).

What are the key properties of 3-[5-fluoro-3-oxo-7-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-fluoro-3-oxo-7-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 570.52 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-3-oxo-7-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169309599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).