tert-butyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]carbamate

C28H36F2N6O6 — CID 167462864

About tert-butyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]carbamate

tert-butyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]carbamate (PubChem CID 167462864) has the molecular formula C28H36F2N6O6 and a molecular weight of 590.63 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]carbamate
• PubChem CID: 167462864
• Molecular Formula: C28H36F2N6O6
• Molecular Weight: 590.63 g/mol
• Exact Mass: 590.27
• IUPAC Name: tert-butyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NN1CCC(CN2CCN(c3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C(F)(F)C1
• InChI: InChI=1S/C28H36F2N6O6/c1-27(2,3)42-26(41)32-35-10-9-17(28(29,30)16-35)15-33-11-13-34(14-12-33)19-6-4-5-18-22(19)25(40)36(24(18)39)20-7-8-21(37)31-23(20)38/h4-6,17,20H,7-16H2,1-3H3,(H,32,41)(H,31,37,38)
• InChIKey: NUGHKHSFKOTPKI-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 131.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]carbamate (CID 167462864) is tert-butyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]carbamate is CC(C)(C)OC(=O)NN1CCC(CN2CCN(c3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C(F)(F)C1.

What is the InChIKey of tert-butyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]carbamate?

The InChIKey is NUGHKHSFKOTPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N6O6/c1-27(2,3)42-26(41)32-35-10-9-17(28(29,30)16-35)15-33-11-13-34(14-12-33)19-6-4-5-18-22(19)25(40)36(24(18)39)20-7-8-21(37)31-23(20)38/h4-6,17,20H,7-16H2,1-3H3,(H,32,41)(H,31,37,38).

What are the key properties of tert-butyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]carbamate?

tert-butyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]carbamate has a molecular weight of 590.63 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]carbamate is sourced from PubChem (CID 167462864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).