4-[4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3,5-difluorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile

C32H27F3N4O4S — CID 169024341

About 4-[4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3,5-difluorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile

4-[4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3,5-difluorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile (PubChem CID 169024341) has the molecular formula C32H27F3N4O4S and a molecular weight of 620.65 g/mol. Its IUPAC name is 4-[4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3,5-difluorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3,5-difluorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile
• PubChem CID: 169024341
• Molecular Formula: C32H27F3N4O4S
• Molecular Weight: 620.65 g/mol
• Exact Mass: 620.17
• IUPAC Name: 4-[4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3,5-difluorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile
• SMILES: N#Cc1ccc(N2CCC(Sc3cc(F)c(COc4cccc5c4CN([C@@H]4CCC(=O)NC4=O)C5=O)c(F)c3)CC2)c(F)c1
• InChI: InChI=1S/C32H27F3N4O4S/c33-24-13-20(44-19-8-10-38(11-9-19)27-5-4-18(15-36)12-26(27)35)14-25(34)23(24)17-43-29-3-1-2-21-22(29)16-39(32(21)42)28-6-7-30(40)37-31(28)41/h1-5,12-14,19,28H,6-11,16-17H2,(H,37,40,41)/t28-/m1/s1
• InChIKey: IFDFTZIPGKCUAY-MUUNZHRXSA-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-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3,5-difluorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile?

The IUPAC name of 4-[4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3,5-difluorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile (CID 169024341) is 4-[4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3,5-difluorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile.

What is the SMILES notation for 4-[4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3,5-difluorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile?

The canonical SMILES for 4-[4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3,5-difluorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile is N#Cc1ccc(N2CCC(Sc3cc(F)c(COc4cccc5c4CN([C@@H]4CCC(=O)NC4=O)C5=O)c(F)c3)CC2)c(F)c1.

What is the InChIKey of 4-[4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3,5-difluorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile?

The InChIKey is IFDFTZIPGKCUAY-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H27F3N4O4S/c33-24-13-20(44-19-8-10-38(11-9-19)27-5-4-18(15-36)12-26(27)35)14-25(34)23(24)17-43-29-3-1-2-21-22(29)16-39(32(21)42)28-6-7-30(40)37-31(28)41/h1-5,12-14,19,28H,6-11,16-17H2,(H,37,40,41)/t28-/m1/s1.

What are the key properties of 4-[4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3,5-difluorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile?

4-[4-[4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3,5-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-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3,5-difluorophenyl]sulfanylpiperidin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 169024341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).