4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]-2-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide

C37H45FN6O5 — CID 170049854

About 4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]-2-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide

4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]-2-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide (PubChem CID 170049854) has the molecular formula C37H45FN6O5 and a molecular weight of 672.80 g/mol. Its IUPAC name is 4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]-2-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]-2-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide
• PubChem CID: 170049854
• Molecular Formula: C37H45FN6O5
• Molecular Weight: 672.80 g/mol
• Exact Mass: 672.34
• IUPAC Name: 4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]-2-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide
• SMILES: CC1(C)CC(C)(C)C1NC(=O)c1ccc(N2CCN(C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1F
• InChI: InChI=1S/C37H45FN6O5/c1-36(2)21-37(3,4)35(36)40-31(46)26-8-6-24(20-28(26)38)43-17-15-42(16-18-43)22-11-13-41(14-12-22)23-5-7-25-27(19-23)34(49)44(33(25)48)29-9-10-30(45)39-32(29)47/h5-8,19-20,22,29,35H,9-18,21H2,1-4H3,(H,40,46)(H,39,45,47)
• InChIKey: NJKNXWOMSCXNKT-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 122.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.80
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]-2-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide?

The IUPAC name of 4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]-2-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide (CID 170049854) is 4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]-2-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide.

What is the SMILES notation for 4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]-2-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide?

The canonical SMILES for 4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]-2-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide is CC1(C)CC(C)(C)C1NC(=O)c1ccc(N2CCN(C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1F.

What is the InChIKey of 4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]-2-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide?

The InChIKey is NJKNXWOMSCXNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45FN6O5/c1-36(2)21-37(3,4)35(36)40-31(46)26-8-6-24(20-28(26)38)43-17-15-42(16-18-43)22-11-13-41(14-12-22)23-5-7-25-27(19-23)34(49)44(33(25)48)29-9-10-30(45)39-32(29)47/h5-8,19-20,22,29,35H,9-18,21H2,1-4H3,(H,40,46)(H,39,45,47).

What are the key properties of 4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]-2-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide?

4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]-2-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide has a molecular weight of 672.80 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]piperazin-1-yl]-2-fluoro-N-(2,2,4,4-tetramethylcyclobutyl)benzamide is sourced from PubChem (CID 170049854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).