3-[6-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H24F3N3O5S — CID 169310074

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

3-[6-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310074) has the molecular formula C25H24F3N3O5S and a molecular weight of 535.54 g/mol. Its IUPAC name is 3-[6-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169310074
• Molecular Formula: C25H24F3N3O5S
• Molecular Weight: 535.54 g/mol
• Exact Mass: 535.14
• IUPAC Name: 3-[6-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C4CCN(S(=O)(=O)Cc5cc(F)cc(F)c5)CC4)c(F)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C25H24F3N3O5S/c26-17-7-14(8-18(27)10-17)13-37(35,36)30-5-3-15(4-6-30)19-9-16-12-31(25(34)20(16)11-21(19)28)22-1-2-23(32)29-24(22)33/h7-11,15,22H,1-6,12-13H2,(H,29,32,33)
• InChIKey: QBYKYBXZROTHRA-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	2.57
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-[6-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310074) is 3-[6-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(S(=O)(=O)Cc5cc(F)cc(F)c5)CC4)c(F)cc3C2=O)C(=O)N1.

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

The InChIKey is QBYKYBXZROTHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O5S/c26-17-7-14(8-18(27)10-17)13-37(35,36)30-5-3-15(4-6-30)19-9-16-12-31(25(34)20(16)11-21(19)28)22-1-2-23(32)29-24(22)33/h7-11,15,22H,1-6,12-13H2,(H,29,32,33).

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

3-[6-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 535.54 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[(3,5-difluorophenyl)methylsulfonyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).