N-[5-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidin-1-yl]methyl]azetidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

C41H41F3N8O6 — CID 169319754

About N-[5-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidin-1-yl]methyl]azetidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

N-[5-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidin-1-yl]methyl]azetidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 169319754) has the molecular formula C41H41F3N8O6 and a molecular weight of 798.82 g/mol. Its IUPAC name is N-[5-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidin-1-yl]methyl]azetidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidin-1-yl]methyl]azetidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
• PubChem CID: 169319754
• Molecular Formula: C41H41F3N8O6
• Molecular Weight: 798.82 g/mol
• Exact Mass: 798.31
• IUPAC Name: N-[5-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidin-1-yl]methyl]azetidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
• SMILES: [C-]#[N+]c1ccc(N2CCC(C(=O)Nc3ccc(N4CC(CN5CCC(Oc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)cn3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C41H41F3N8O6/c1-45-33-6-2-26(18-32(33)41(42,43)44)50-16-10-25(11-17-50)37(54)47-35-8-3-27(20-46-35)51-22-24(23-51)21-49-14-12-28(13-15-49)58-29-4-5-30-31(19-29)40(57)52(39(30)56)34-7-9-36(53)48-38(34)55/h2-6,8,18-20,24-25,28,34H,7,9-17,21-23H2,(H,46,47,54)(H,48,53,55)
• InChIKey: HAYMCOJKLUHKGP-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 148.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	798.82
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
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 N-[5-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidin-1-yl]methyl]azetidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The IUPAC name of N-[5-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidin-1-yl]methyl]azetidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 169319754) is N-[5-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidin-1-yl]methyl]azetidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[5-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidin-1-yl]methyl]azetidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The canonical SMILES for N-[5-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidin-1-yl]methyl]azetidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is [C-]#[N+]c1ccc(N2CCC(C(=O)Nc3ccc(N4CC(CN5CCC(Oc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)cn3)CC2)cc1C(F)(F)F.

What is the InChIKey of N-[5-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidin-1-yl]methyl]azetidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The InChIKey is HAYMCOJKLUHKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F3N8O6/c1-45-33-6-2-26(18-32(33)41(42,43)44)50-16-10-25(11-17-50)37(54)47-35-8-3-27(20-46-35)51-22-24(23-51)21-49-14-12-28(13-15-49)58-29-4-5-30-31(19-29)40(57)52(39(30)56)34-7-9-36(53)48-38(34)55/h2-6,8,18-20,24-25,28,34H,7,9-17,21-23H2,(H,46,47,54)(H,48,53,55).

What are the key properties of N-[5-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidin-1-yl]methyl]azetidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

N-[5-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidin-1-yl]methyl]azetidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 798.82 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypiperidin-1-yl]methyl]azetidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 169319754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).