N-[5-[[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]-1-(3-methoxyphenyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C44H42F3N7O8 — CID 138620571

IUPACN-[5-[[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]-1-(3-methoxyphenyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(CN4CCN(CCOCCOc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc32)c1
InChIInChI=1S/C44H42F3N7O8/c1-60-31-7-3-6-30(24-31)53-36-11-8-27(22-35(36)48-43(53)50-39(56)28-4-2-5-29(23-28)44(45,46)47)26-52-16-14-51(15-17-52)18-19-61-20-21-62-32-9-10-33-34(25-32)42(59)54(41(33)58)37-12-13-38(55)49-40(37)57/h2-11,22-25,37H,12-21,26H2,1H3,(H,48,50,56)(H,49,55,57)
InChIKeyHJMATWSZEHDJBF-UHFFFAOYSA-N
MW853.86 g/mol
LogP4.92
Rot. Bonds14

About N-[5-[[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]-1-(3-methoxyphenyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[5-[[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]-1-(3-methoxyphenyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 138620571) has the molecular formula C44H42F3N7O8 and a molecular weight of 853.86 g/mol. Its IUPAC name is N-[5-[[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]-1-(3-methoxyphenyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]-1-(3-methoxyphenyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID138620571
Molecular FormulaC44H42F3N7O8
Molecular Weight853.86 g/mol
Exact Mass853.30
IUPAC NameN-[5-[[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]-1-(3-methoxyphenyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(CN4CCN(CCOCCOc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc32)c1
InChIInChI=1S/C44H42F3N7O8/c1-60-31-7-3-6-30(24-31)53-36-11-8-27(22-35(36)48-43(53)50-39(56)28-4-2-5-29(23-28)44(45,46)47)26-52-16-14-51(15-17-52)18-19-61-20-21-62-32-9-10-33-34(25-32)42(59)54(41(33)58)37-12-13-38(55)49-40(37)57/h2-11,22-25,37H,12-21,26H2,1H3,(H,48,50,56)(H,49,55,57)
InChIKeyHJMATWSZEHDJBF-UHFFFAOYSA-N
XLogP4.92
TPSA164.64 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.86
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[5-[[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]-1-(3-methoxyphenyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]-1-(3-methoxyphenyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]-1-(3-methoxyphenyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 138620571) is N-[5-[[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]-1-(3-methoxyphenyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]-1-(3-methoxyphenyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]-1-(3-methoxyphenyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is COc1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(CN4CCN(CCOCCOc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc32)c1.
What is the InChIKey of N-[5-[[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]-1-(3-methoxyphenyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is HJMATWSZEHDJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F3N7O8/c1-60-31-7-3-6-30(24-31)53-36-11-8-27(22-35(36)48-43(53)50-39(56)28-4-2-5-29(23-28)44(45,46)47)26-52-16-14-51(15-17-52)18-19-61-20-21-62-32-9-10-33-34(25-32)42(59)54(41(33)58)37-12-13-38(55)49-40(37)57/h2-11,22-25,37H,12-21,26H2,1H3,(H,48,50,56)(H,49,55,57).
What are the key properties of N-[5-[[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]-1-(3-methoxyphenyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-[[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]-1-(3-methoxyphenyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 853.86 g/mol, XLogP of 4.92, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]-1-(3-methoxyphenyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 138620571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).