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

C25H25F2N3O6S — CID 169310247

IUPAC3-[5-fluoro-6-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)cc1F
InChIInChI=1S/C25H25F2N3O6S/c1-36-22-4-2-16(11-20(22)27)37(34,35)29-8-6-14(7-9-29)17-10-15-13-30(25(33)18(15)12-19(17)26)21-3-5-23(31)28-24(21)32/h2,4,10-12,14,21H,3,5-9,13H2,1H3,(H,28,31,32)
InChIKeyZXZASRURWXOSMP-UHFFFAOYSA-N
MW533.55 g/mol
LogP2.30
Rot. Bonds5

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

3-[5-fluoro-6-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310247) has the molecular formula C25H25F2N3O6S and a molecular weight of 533.55 g/mol. Its IUPAC name is 3-[5-fluoro-6-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-6-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169310247
Molecular FormulaC25H25F2N3O6S
Molecular Weight533.55 g/mol
Exact Mass533.14
IUPAC Name3-[5-fluoro-6-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)cc1F
InChIInChI=1S/C25H25F2N3O6S/c1-36-22-4-2-16(11-20(22)27)37(34,35)29-8-6-14(7-9-29)17-10-15-13-30(25(33)18(15)12-19(17)26)21-3-5-23(31)28-24(21)32/h2,4,10-12,14,21H,3,5-9,13H2,1H3,(H,28,31,32)
InChIKeyZXZASRURWXOSMP-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-6-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-6-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310247) is 3-[5-fluoro-6-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-6-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-6-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1ccc(S(=O)(=O)N2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)cc1F.
What is the InChIKey of 3-[5-fluoro-6-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZXZASRURWXOSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O6S/c1-36-22-4-2-16(11-20(22)27)37(34,35)29-8-6-14(7-9-29)17-10-15-13-30(25(33)18(15)12-19(17)26)21-3-5-23(31)28-24(21)32/h2,4,10-12,14,21H,3,5-9,13H2,1H3,(H,28,31,32).
What are the key properties of 3-[5-fluoro-6-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-fluoro-6-[1-(3-fluoro-4-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-6-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).