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

C32H27F3N4O4S — CID 168858829

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

4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-2,3-difluorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile (PubChem CID 168858829) has the molecular formula C32H27F3N4O4S and a molecular weight of 620.65 g/mol. Its IUPAC name is 4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-2,3-difluorophenyl]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]-2,3-difluorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile
• PubChem CID: 168858829
• Molecular Formula: C32H27F3N4O4S
• Molecular Weight: 620.65 g/mol
• Exact Mass: 620.17
• IUPAC Name: 4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-2,3-difluorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile
• SMILES: N#Cc1ccc(N2CCC(Sc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3F)CC2)c(F)c1
• InChI: InChI=1S/C32H27F3N4O4S/c33-23-14-18(15-36)4-6-24(23)38-12-10-20(11-13-38)44-27-8-5-19(29(34)30(27)35)17-43-26-3-1-2-21-22(26)16-39(32(21)42)25-7-9-28(40)37-31(25)41/h1-6,8,14,20,25H,7,9-13,16-17H2,(H,37,40,41)
• InChIKey: SZRMJAIEVZDXOY-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.65
LogP ≤ 5	5.08
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]-2,3-difluorophenyl]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]-2,3-difluorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile (CID 168858829) is 4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-2,3-difluorophenyl]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]-2,3-difluorophenyl]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]-2,3-difluorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile is N#Cc1ccc(N2CCC(Sc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3F)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]-2,3-difluorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile?

The InChIKey is SZRMJAIEVZDXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N4O4S/c33-23-14-18(15-36)4-6-24(23)38-12-10-20(11-13-38)44-27-8-5-19(29(34)30(27)35)17-43-26-3-1-2-21-22(26)16-39(32(21)42)25-7-9-28(40)37-31(25)41/h1-6,8,14,20,25H,7,9-13,16-17H2,(H,37,40,41).

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

4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-2,3-difluorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile has a molecular weight of 620.65 g/mol, XLogP of 5.08, 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]-2,3-difluorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 168858829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).