4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-[1-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]benzamide

C45H46F3N9O6 — CID 170514032

About 4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-[1-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]benzamide

4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-[1-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]benzamide (PubChem CID 170514032) has the molecular formula C45H46F3N9O6 and a molecular weight of 865.91 g/mol. Its IUPAC name is 4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-[1-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-[1-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]benzamide
• PubChem CID: 170514032
• Molecular Formula: C45H46F3N9O6
• Molecular Weight: 865.91 g/mol
• Exact Mass: 865.35
• IUPAC Name: 4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-[1-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]benzamide
• SMILES: [C-]#[N+]c1ccc(NC(=O)C2(NC(=O)c3ccc(N4CCC(N5CC(N6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C5)CC4)cc3)CCC2)cc1C(F)(F)F
• InChI: InChI=1S/C45H46F3N9O6/c1-49-36-10-5-28(23-35(36)45(46,47)48)50-43(63)44(15-2-16-44)52-39(59)27-3-6-29(7-4-27)53-17-13-30(14-18-53)56-25-32(26-56)55-21-19-54(20-22-55)31-8-9-33-34(24-31)42(62)57(41(33)61)37-11-12-38(58)51-40(37)60/h3-10,23-24,30,32,37H,2,11-22,25-26H2,(H,50,63)(H,52,59)(H,51,58,60)
• InChIKey: PEAMYTMGAAMPEL-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 159.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	865.91
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-[1-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]benzamide?

The IUPAC name of 4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-[1-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]benzamide (CID 170514032) is 4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-[1-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]benzamide.

What is the SMILES notation for 4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-[1-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]benzamide?

The canonical SMILES for 4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-[1-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]benzamide is [C-]#[N+]c1ccc(NC(=O)C2(NC(=O)c3ccc(N4CCC(N5CC(N6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)C5)CC4)cc3)CCC2)cc1C(F)(F)F.

What is the InChIKey of 4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-[1-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]benzamide?

The InChIKey is PEAMYTMGAAMPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46F3N9O6/c1-49-36-10-5-28(23-35(36)45(46,47)48)50-43(63)44(15-2-16-44)52-39(59)27-3-6-29(7-4-27)53-17-13-30(14-18-53)56-25-32(26-56)55-21-19-54(20-22-55)31-8-9-33-34(24-31)42(62)57(41(33)61)37-11-12-38(58)51-40(37)60/h3-10,23-24,30,32,37H,2,11-22,25-26H2,(H,50,63)(H,52,59)(H,51,58,60).

What are the key properties of 4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-[1-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]benzamide?

4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-[1-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]benzamide has a molecular weight of 865.91 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]azetidin-1-yl]piperidin-1-yl]-N-[1-[[4-isocyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]benzamide is sourced from PubChem (CID 170514032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).