3-[5-fluoro-3-oxo-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C20H22F4N4O5S — CID 169310616

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

3-[5-fluoro-3-oxo-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310616) has the molecular formula C20H22F4N4O5S and a molecular weight of 506.48 g/mol. Its IUPAC name is 3-[5-fluoro-3-oxo-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-3-oxo-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169310616
• Molecular Formula: C20H22F4N4O5S
• Molecular Weight: 506.48 g/mol
• Exact Mass: 506.12
• IUPAC Name: 3-[5-fluoro-3-oxo-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(S(=O)(=O)CCC(F)(F)F)CC4)c(F)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C20H22F4N4O5S/c21-14-10-13-12(11-28(19(13)31)15-1-2-17(29)25-18(15)30)9-16(14)26-4-6-27(7-5-26)34(32,33)8-3-20(22,23)24/h9-10,15H,1-8,11H2,(H,25,29,30)
• InChIKey: UQKNHYHVAPXPFU-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 107.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.48
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-3-oxo-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310616) is 3-[5-fluoro-3-oxo-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-fluoro-3-oxo-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(S(=O)(=O)CCC(F)(F)F)CC4)c(F)cc3C2=O)C(=O)N1.

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

The InChIKey is UQKNHYHVAPXPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4O5S/c21-14-10-13-12(11-28(19(13)31)15-1-2-17(29)25-18(15)30)9-16(14)26-4-6-27(7-5-26)34(32,33)8-3-20(22,23)24/h9-10,15H,1-8,11H2,(H,25,29,30).

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

3-[5-fluoro-3-oxo-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 506.48 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-3-oxo-6-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).