4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile

C32H29FN4O4S — CID 162680282

About 4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile

4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile (PubChem CID 162680282) has the molecular formula C32H29FN4O4S and a molecular weight of 584.67 g/mol. Its IUPAC name is 4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile
• PubChem CID: 162680282
• Molecular Formula: C32H29FN4O4S
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.19
• IUPAC Name: 4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile
• SMILES: N#Cc1ccc(N2CCC(Sc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)c(F)c1
• InChI: InChI=1S/C32H29FN4O4S/c33-26-16-21(17-34)6-9-27(26)36-14-12-23(13-15-36)42-22-7-4-20(5-8-22)19-41-29-3-1-2-24-25(29)18-37(32(24)40)28-10-11-30(38)35-31(28)39/h1-9,16,23,28H,10-15,18-19H2,(H,35,38,39)
• InChIKey: RBIPORREGDEYMY-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile?

The IUPAC name of 4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile (CID 162680282) is 4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile.

What is the SMILES notation for 4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile?

The canonical SMILES for 4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile is N#Cc1ccc(N2CCC(Sc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)c(F)c1.

What is the InChIKey of 4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile?

The InChIKey is RBIPORREGDEYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O4S/c33-26-16-21(17-34)6-9-27(26)36-14-12-23(13-15-36)42-22-7-4-20(5-8-22)19-41-29-3-1-2-24-25(29)18-37(32(24)40)28-10-11-30(38)35-31(28)39/h1-9,16,23,28H,10-15,18-19H2,(H,35,38,39).

What are the key properties of 4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile?

4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile has a molecular weight of 584.67 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 162680282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).