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

C43H41F3N8O5 — CID 162681809

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

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 162681809) has the molecular formula C43H41F3N8O5 and a molecular weight of 806.85 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]-2-pyridinyl]piperidine-4-carboxamide
• PubChem CID: 162681809
• Molecular Formula: C43H41F3N8O5
• Molecular Weight: 806.85 g/mol
• Exact Mass: 806.32
• IUPAC Name: 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]-2-pyridinyl]piperidine-4-carboxamide
• SMILES: N#Cc1ccc(N2CCC(C(=O)Nc3ccc(C#CC4CCN(CC5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)cn3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C43H41F3N8O5/c44-43(45,46)35-20-32(5-4-30(35)21-47)52-17-13-29(14-18-52)39(56)49-37-9-3-27(22-48-37)2-1-26-11-15-51(16-12-26)23-28-24-53(25-28)31-6-7-33-34(19-31)42(59)54(41(33)58)36-8-10-38(55)50-40(36)57/h3-7,9,19-20,22,26,28-29,36H,8,10-18,23-25H2,(H,48,49,56)(H,50,55,57)
• InChIKey: VZFZNSCYGWZIFQ-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 159.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	806.85
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]-2-pyridinyl]piperidine-4-carboxamide?

The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]-2-pyridinyl]piperidine-4-carboxamide (CID 162681809) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]-2-pyridinyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]-2-pyridinyl]piperidine-4-carboxamide is N#Cc1ccc(N2CCC(C(=O)Nc3ccc(C#CC4CCN(CC5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)cn3)CC2)cc1C(F)(F)F.

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

The InChIKey is VZFZNSCYGWZIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41F3N8O5/c44-43(45,46)35-20-32(5-4-30(35)21-47)52-17-13-29(14-18-52)39(56)49-37-9-3-27(22-48-37)2-1-26-11-15-51(16-12-26)23-28-24-53(25-28)31-6-7-33-34(19-31)42(59)54(41(33)58)36-8-10-38(55)50-40(36)57/h3-7,9,19-20,22,26,28-29,36H,8,10-18,23-25H2,(H,48,49,56)(H,50,55,57).

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

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 806.85 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperidin-4-yl]ethynyl]-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 162681809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).