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

C44H48F3N9O6 — CID 162681899

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

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 162681899) has the molecular formula C44H48F3N9O6 and a molecular weight of 855.92 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide
• PubChem CID: 162681899
• Molecular Formula: C44H48F3N9O6
• Molecular Weight: 855.92 g/mol
• Exact Mass: 855.37
• IUPAC Name: 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide
• SMILES: N#Cc1ccc(N2CCC(C(=O)Nc3ccc(N4CCC(CN5CCN(CCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C44H48F3N9O6/c45-44(46,47)36-23-31(2-1-30(36)25-48)54-15-11-29(12-16-54)40(58)50-38-7-3-32(26-49-38)55-13-9-28(10-14-55)27-53-19-17-52(18-20-53)21-22-62-33-4-5-34-35(24-33)43(61)56(42(34)60)37-6-8-39(57)51-41(37)59/h1-5,7,23-24,26,28-29,37H,6,8-22,27H2,(H,49,50,58)(H,51,57,59)
• InChIKey: MAQKCLZWSARWIM-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 171.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.92
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[5-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide?

The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide (CID 162681899) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide is N#Cc1ccc(N2CCC(C(=O)Nc3ccc(N4CCC(CN5CCN(CCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)CC2)cc1C(F)(F)F.

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

The InChIKey is MAQKCLZWSARWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F3N9O6/c45-44(46,47)36-23-31(2-1-30(36)25-48)54-15-11-29(12-16-54)40(58)50-38-7-3-32(26-49-38)55-13-9-28(10-14-55)27-53-19-17-52(18-20-53)21-22-62-33-4-5-34-35(24-33)43(61)56(42(34)60)37-6-8-39(57)51-41(37)59/h1-5,7,23-24,26,28-29,37H,6,8-22,27H2,(H,49,50,58)(H,51,57,59).

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

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 855.92 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-[5-[4-[[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 162681899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).