4-[4-[[1-[2-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C47H54F3N9O7 — CID 176895110

About 4-[4-[[1-[2-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[4-[[1-[2-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 176895110) has the molecular formula C47H54F3N9O7 and a molecular weight of 914.00 g/mol. Its IUPAC name is 4-[4-[[1-[2-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[4-[[1-[2-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 176895110
• Molecular Formula: C47H54F3N9O7
• Molecular Weight: 914.00 g/mol
• Exact Mass: 913.41
• IUPAC Name: 4-[4-[[1-[2-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1cc(-c2ccc3nc(C4CCN(CC(=O)N5CCC(CN6CCN(c7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O
• InChI: InChI=1S/C47H54F3N9O7/c1-29-24-33(27-53(2)44(29)63)32-6-7-35-38(25-32)58(22-23-66-47(48,49)50)42(51-35)31-12-14-54(15-13-31)28-40(61)57-16-10-30(11-17-57)26-55-18-20-56(21-19-55)36-5-3-4-34-41(36)46(65)59(45(34)64)37-8-9-39(60)52-43(37)62/h3-7,24-25,27,30-31,37H,8-23,26,28H2,1-2H3,(H,52,60,62)
• InChIKey: YTYGLBLODPWPAD-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 162.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.00
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
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 4-[4-[[1-[2-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[4-[[1-[2-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 176895110) is 4-[4-[[1-[2-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[4-[[1-[2-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[4-[[1-[2-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1cc(-c2ccc3nc(C4CCN(CC(=O)N5CCC(CN6CCN(c7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O.

What is the InChIKey of 4-[4-[[1-[2-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is YTYGLBLODPWPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54F3N9O7/c1-29-24-33(27-53(2)44(29)63)32-6-7-35-38(25-32)58(22-23-66-47(48,49)50)42(51-35)31-12-14-54(15-13-31)28-40(61)57-16-10-30(11-17-57)26-55-18-20-56(21-19-55)36-5-3-4-34-41(36)46(65)59(45(34)64)37-8-9-39(60)52-43(37)62/h3-7,24-25,27,30-31,37H,8-23,26,28H2,1-2H3,(H,52,60,62).

What are the key properties of 4-[4-[[1-[2-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[4-[[1-[2-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 914.00 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-[2-[4-[6-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]piperidin-1-yl]acetyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 176895110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).