4-[4-[[4-[[2-[(2,6-dioxopiperidin-3-yl)methyl]-1-oxo-2,3-dihydroinden-4-yl]oxymethyl]-2-fluorophenyl]methyl]piperazin-1-yl]-2-fluorobenzonitrile

C34H32F2N4O4 — CID 166679027

About 4-[4-[[4-[[2-[(2,6-dioxopiperidin-3-yl)methyl]-1-oxo-2,3-dihydroinden-4-yl]oxymethyl]-2-fluorophenyl]methyl]piperazin-1-yl]-2-fluorobenzonitrile

4-[4-[[4-[[2-[(2,6-dioxopiperidin-3-yl)methyl]-1-oxo-2,3-dihydroinden-4-yl]oxymethyl]-2-fluorophenyl]methyl]piperazin-1-yl]-2-fluorobenzonitrile (PubChem CID 166679027) has the molecular formula C34H32F2N4O4 and a molecular weight of 598.65 g/mol. Its IUPAC name is 4-[4-[[4-[[2-[(2,6-dioxopiperidin-3-yl)methyl]-1-oxo-2,3-dihydroinden-4-yl]oxymethyl]-2-fluorophenyl]methyl]piperazin-1-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[[4-[[2-[(2,6-dioxopiperidin-3-yl)methyl]-1-oxo-2,3-dihydroinden-4-yl]oxymethyl]-2-fluorophenyl]methyl]piperazin-1-yl]-2-fluorobenzonitrile
• PubChem CID: 166679027
• Molecular Formula: C34H32F2N4O4
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.24
• IUPAC Name: 4-[4-[[4-[[2-[(2,6-dioxopiperidin-3-yl)methyl]-1-oxo-2,3-dihydroinden-4-yl]oxymethyl]-2-fluorophenyl]methyl]piperazin-1-yl]-2-fluorobenzonitrile
• SMILES: N#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CC(CC4CCC(=O)NC4=O)C5=O)cc3F)CC2)cc1F
• InChI: InChI=1S/C34H32F2N4O4/c35-29-14-21(4-5-24(29)19-39-10-12-40(13-11-39)26-8-6-23(18-37)30(36)17-26)20-44-31-3-1-2-27-28(31)16-25(33(27)42)15-22-7-9-32(41)38-34(22)43/h1-6,8,14,17,22,25H,7,9-13,15-16,19-20H2,(H,38,41,43)
• InChIKey: YFBMKHXZTDQZAG-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	4.54
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)methyl]-1-oxo-2,3-dihydroinden-4-yl]oxymethyl]-2-fluorophenyl]methyl]piperazin-1-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[4-[[4-[[2-[(2,6-dioxopiperidin-3-yl)methyl]-1-oxo-2,3-dihydroinden-4-yl]oxymethyl]-2-fluorophenyl]methyl]piperazin-1-yl]-2-fluorobenzonitrile (CID 166679027) is 4-[4-[[4-[[2-[(2,6-dioxopiperidin-3-yl)methyl]-1-oxo-2,3-dihydroinden-4-yl]oxymethyl]-2-fluorophenyl]methyl]piperazin-1-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[4-[[4-[[2-[(2,6-dioxopiperidin-3-yl)methyl]-1-oxo-2,3-dihydroinden-4-yl]oxymethyl]-2-fluorophenyl]methyl]piperazin-1-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[4-[[4-[[2-[(2,6-dioxopiperidin-3-yl)methyl]-1-oxo-2,3-dihydroinden-4-yl]oxymethyl]-2-fluorophenyl]methyl]piperazin-1-yl]-2-fluorobenzonitrile is N#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CC(CC4CCC(=O)NC4=O)C5=O)cc3F)CC2)cc1F.

What is the InChIKey of 4-[4-[[4-[[2-[(2,6-dioxopiperidin-3-yl)methyl]-1-oxo-2,3-dihydroinden-4-yl]oxymethyl]-2-fluorophenyl]methyl]piperazin-1-yl]-2-fluorobenzonitrile?

The InChIKey is YFBMKHXZTDQZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N4O4/c35-29-14-21(4-5-24(29)19-39-10-12-40(13-11-39)26-8-6-23(18-37)30(36)17-26)20-44-31-3-1-2-27-28(31)16-25(33(27)42)15-22-7-9-32(41)38-34(22)43/h1-6,8,14,17,22,25H,7,9-13,15-16,19-20H2,(H,38,41,43).

What are the key properties of 4-[4-[[4-[[2-[(2,6-dioxopiperidin-3-yl)methyl]-1-oxo-2,3-dihydroinden-4-yl]oxymethyl]-2-fluorophenyl]methyl]piperazin-1-yl]-2-fluorobenzonitrile?

4-[4-[[4-[[2-[(2,6-dioxopiperidin-3-yl)methyl]-1-oxo-2,3-dihydroinden-4-yl]oxymethyl]-2-fluorophenyl]methyl]piperazin-1-yl]-2-fluorobenzonitrile has a molecular weight of 598.65 g/mol, XLogP of 4.54, 8 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)methyl]-1-oxo-2,3-dihydroinden-4-yl]oxymethyl]-2-fluorophenyl]methyl]piperazin-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 166679027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).