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

C45H50F3N11O5 — CID 168858882

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

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[6-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazin-3-yl]piperidine-4-carboxamide (PubChem CID 168858882) has the molecular formula C45H50F3N11O5 and a molecular weight of 881.96 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[6-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazin-3-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[6-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazin-3-yl]piperidine-4-carboxamide
• PubChem CID: 168858882
• Molecular Formula: C45H50F3N11O5
• Molecular Weight: 881.96 g/mol
• Exact Mass: 881.39
• IUPAC Name: 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[6-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazin-3-yl]piperidine-4-carboxamide
• SMILES: N#Cc1ccc(N2CCC(C(=O)Nc3ccc(N4CCC(CN5CCN(CC6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)CC4)nn3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C45H50F3N11O5/c46-45(47,48)36-22-33(2-1-31(36)23-49)56-15-11-30(12-16-56)41(61)50-38-6-7-39(53-52-38)57-13-9-28(10-14-57)24-54-17-19-55(20-18-54)25-29-26-58(27-29)32-3-4-34-35(21-32)44(64)59(43(34)63)37-5-8-40(60)51-42(37)62/h1-4,6-7,21-22,28-30,37H,5,8-20,24-27H2,(H,50,52,61)(H,51,60,62)
• InChIKey: BPRVGFZNUDPTCT-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 178.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.96
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[6-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazin-3-yl]piperidine-4-carboxamide (CID 168858882) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[6-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazin-3-yl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[6-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazin-3-yl]piperidine-4-carboxamide is N#Cc1ccc(N2CCC(C(=O)Nc3ccc(N4CCC(CN5CCN(CC6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)CC4)nn3)CC2)cc1C(F)(F)F.

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

The InChIKey is BPRVGFZNUDPTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50F3N11O5/c46-45(47,48)36-22-33(2-1-31(36)23-49)56-15-11-30(12-16-56)41(61)50-38-6-7-39(53-52-38)57-13-9-28(10-14-57)24-54-17-19-55(20-18-54)25-29-26-58(27-29)32-3-4-34-35(21-32)44(64)59(43(34)63)37-5-8-40(60)51-42(37)62/h1-4,6-7,21-22,28-30,37H,5,8-20,24-27H2,(H,50,52,61)(H,51,60,62).

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

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[6-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazin-3-yl]piperidine-4-carboxamide has a molecular weight of 881.96 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[6-[4-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 168858882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).