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

C25H25F2N3O6S — CID 169311099

IUPAC3-[5-fluoro-7-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CCC(c2cc(F)cc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C25H25F2N3O6S/c1-36-21-4-2-15(26)12-22(21)37(34,35)29-8-6-14(7-9-29)17-10-16(27)11-18-19(17)13-30(25(18)33)20-3-5-23(31)28-24(20)32/h2,4,10-12,14,20H,3,5-9,13H2,1H3,(H,28,31,32)
InChIKeyLGBTYLUDOZDZNR-UHFFFAOYSA-N
MW533.55 g/mol
LogP2.30
Rot. Bonds5

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

3-[5-fluoro-7-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169311099) has the molecular formula C25H25F2N3O6S and a molecular weight of 533.55 g/mol. Its IUPAC name is 3-[5-fluoro-7-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-7-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169311099
Molecular FormulaC25H25F2N3O6S
Molecular Weight533.55 g/mol
Exact Mass533.14
IUPAC Name3-[5-fluoro-7-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CCC(c2cc(F)cc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C25H25F2N3O6S/c1-36-21-4-2-15(26)12-22(21)37(34,35)29-8-6-14(7-9-29)17-10-16(27)11-18-19(17)13-30(25(18)33)20-3-5-23(31)28-24(20)32/h2,4,10-12,14,20H,3,5-9,13H2,1H3,(H,28,31,32)
InChIKeyLGBTYLUDOZDZNR-UHFFFAOYSA-N
XLogP2.30
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 52.30
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-7-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-7-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169311099) is 3-[5-fluoro-7-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-7-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-7-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1ccc(F)cc1S(=O)(=O)N1CCC(c2cc(F)cc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 3-[5-fluoro-7-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LGBTYLUDOZDZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O6S/c1-36-21-4-2-15(26)12-22(21)37(34,35)29-8-6-14(7-9-29)17-10-16(27)11-18-19(17)13-30(25(18)33)20-3-5-23(31)28-24(20)32/h2,4,10-12,14,20H,3,5-9,13H2,1H3,(H,28,31,32).
What are the key properties of 3-[5-fluoro-7-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-fluoro-7-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 533.55 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-7-[1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169311099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).