3-[5-fluoro-3-oxo-7-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C24H22F4N4O5S — CID 169311380

About 3-[5-fluoro-3-oxo-7-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-3-oxo-7-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169311380) has the molecular formula C24H22F4N4O5S and a molecular weight of 554.52 g/mol. Its IUPAC name is 3-[5-fluoro-3-oxo-7-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-3-oxo-7-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169311380
• Molecular Formula: C24H22F4N4O5S
• Molecular Weight: 554.52 g/mol
• Exact Mass: 554.12
• IUPAC Name: 3-[5-fluoro-3-oxo-7-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(cc(F)cc3C3CCN(S(=O)(=O)c4ccc(C(F)(F)F)nc4)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C24H22F4N4O5S/c25-14-9-16(18-12-32(23(35)17(18)10-14)19-2-4-21(33)30-22(19)34)13-5-7-31(8-6-13)38(36,37)15-1-3-20(29-11-15)24(26,27)28/h1,3,9-11,13,19H,2,4-8,12H2,(H,30,33,34)
• InChIKey: GJGZGJXGASKTKB-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 116.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	2.57
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-7-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-3-oxo-7-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169311380) is 3-[5-fluoro-3-oxo-7-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-fluoro-3-oxo-7-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(cc(F)cc3C3CCN(S(=O)(=O)c4ccc(C(F)(F)F)nc4)CC3)C2=O)C(=O)N1.

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

The InChIKey is GJGZGJXGASKTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O5S/c25-14-9-16(18-12-32(23(35)17(18)10-14)19-2-4-21(33)30-22(19)34)13-5-7-31(8-6-13)38(36,37)15-1-3-20(29-11-15)24(26,27)28/h1,3,9-11,13,19H,2,4-8,12H2,(H,30,33,34).

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

3-[5-fluoro-3-oxo-7-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 554.52 g/mol, XLogP of 2.57, 4 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-7-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169311380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).