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

C25H23F4N3O6S — CID 169309727

IUPAC3-[5-fluoro-3-oxo-6-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C4CCN(S(=O)(=O)c5ccccc5OC(F)(F)F)CC4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C25H23F4N3O6S/c26-18-12-17-15(13-32(24(17)35)19-5-6-22(33)30-23(19)34)11-16(18)14-7-9-31(10-8-14)39(36,37)21-4-2-1-3-20(21)38-25(27,28)29/h1-4,11-12,14,19H,5-10,13H2,(H,30,33,34)
InChIKeyDSZULEISNQGJKD-UHFFFAOYSA-N
MW569.53 g/mol
LogP3.05
Rot. Bonds5

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

3-[5-fluoro-3-oxo-6-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169309727) has the molecular formula C25H23F4N3O6S and a molecular weight of 569.53 g/mol. Its IUPAC name is 3-[5-fluoro-3-oxo-6-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-3-oxo-6-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169309727
Molecular FormulaC25H23F4N3O6S
Molecular Weight569.53 g/mol
Exact Mass569.12
IUPAC Name3-[5-fluoro-3-oxo-6-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C4CCN(S(=O)(=O)c5ccccc5OC(F)(F)F)CC4)c(F)cc3C2=O)C(=O)N1
InChIInChI=1S/C25H23F4N3O6S/c26-18-12-17-15(13-32(24(17)35)19-5-6-22(33)30-23(19)34)11-16(18)14-7-9-31(10-8-14)39(36,37)21-4-2-1-3-20(21)38-25(27,28)29/h1-4,11-12,14,19H,5-10,13H2,(H,30,33,34)
InChIKeyDSZULEISNQGJKD-UHFFFAOYSA-N
XLogP3.05
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-oxo-6-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-3-oxo-6-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169309727) is 3-[5-fluoro-3-oxo-6-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-3-oxo-6-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-3-oxo-6-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(S(=O)(=O)c5ccccc5OC(F)(F)F)CC4)c(F)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-fluoro-3-oxo-6-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DSZULEISNQGJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O6S/c26-18-12-17-15(13-32(24(17)35)19-5-6-22(33)30-23(19)34)11-16(18)14-7-9-31(10-8-14)39(36,37)21-4-2-1-3-20(21)38-25(27,28)29/h1-4,11-12,14,19H,5-10,13H2,(H,30,33,34).
What are the key properties of 3-[5-fluoro-3-oxo-6-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-fluoro-3-oxo-6-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 569.53 g/mol, XLogP of 3.05, 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-[1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169309727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).