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

C24H23F2N3O5S — CID 169310584

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

3-[5-fluoro-7-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310584) has the molecular formula C24H23F2N3O5S and a molecular weight of 503.53 g/mol. Its IUPAC name is 3-[5-fluoro-7-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-7-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169310584
• Molecular Formula: C24H23F2N3O5S
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.13
• IUPAC Name: 3-[5-fluoro-7-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(cc(F)cc3C3CCN(S(=O)(=O)c4cccc(F)c4)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C24H23F2N3O5S/c25-15-2-1-3-17(10-15)35(33,34)28-8-6-14(7-9-28)18-11-16(26)12-19-20(18)13-29(24(19)32)21-4-5-22(30)27-23(21)31/h1-3,10-12,14,21H,4-9,13H2,(H,27,30,31)
• InChIKey: YEFMIQGXQWNRJY-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-fluoro-7-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310584) is 3-[5-fluoro-7-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-fluoro-7-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(cc(F)cc3C3CCN(S(=O)(=O)c4cccc(F)c4)CC3)C2=O)C(=O)N1.

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

The InChIKey is YEFMIQGXQWNRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O5S/c25-15-2-1-3-17(10-15)35(33,34)28-8-6-14(7-9-28)18-11-16(26)12-19-20(18)13-29(24(19)32)21-4-5-22(30)27-23(21)31/h1-3,10-12,14,21H,4-9,13H2,(H,27,30,31).

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

3-[5-fluoro-7-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 503.53 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-7-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).