4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzamide

C32H31F2N5O5 — CID 166678975

About 4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzamide

4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzamide (PubChem CID 166678975) has the molecular formula C32H31F2N5O5 and a molecular weight of 603.63 g/mol. Its IUPAC name is 4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzamide
• PubChem CID: 166678975
• Molecular Formula: C32H31F2N5O5
• Molecular Weight: 603.63 g/mol
• Exact Mass: 603.23
• IUPAC Name: 4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzamide
• SMILES: NC(=O)c1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)CC2)c(F)c1
• InChI: InChI=1S/C32H31F2N5O5/c33-24-14-19(16-37-10-12-38(13-11-37)26-7-6-20(30(35)41)15-25(26)34)4-5-21(24)18-44-28-3-1-2-22-23(28)17-39(32(22)43)27-8-9-29(40)36-31(27)42/h1-7,14-15,27H,8-13,16-18H2,(H2,35,41)(H,36,40,42)
• InChIKey: KPSOYFIWSOSFSX-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 125.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.63
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
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]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzamide?

The IUPAC name of 4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzamide (CID 166678975) is 4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzamide.

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

The canonical SMILES for 4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzamide is NC(=O)c1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)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]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzamide?

The InChIKey is KPSOYFIWSOSFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N5O5/c33-24-14-19(16-37-10-12-38(13-11-37)26-7-6-20(30(35)41)15-25(26)34)4-5-21(24)18-44-28-3-1-2-22-23(28)17-39(32(22)43)27-8-9-29(40)36-31(27)42/h1-7,14-15,27H,8-13,16-18H2,(H2,35,41)(H,36,40,42).

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

4-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzamide has a molecular weight of 603.63 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 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]-3-fluorophenyl]methyl]piperazin-1-yl]-3-fluorobenzamide is sourced from PubChem (CID 166678975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).