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

C44H48F3N7O7 — CID 138620505

IUPACN-[5-[[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]-1-(4-methylcyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(CN4CCN(CCOCCOc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc32)CC1
InChIInChI=1S/C44H48F3N7O7/c1-27-5-8-31(9-6-27)53-36-12-7-28(23-35(36)48-43(53)50-39(56)29-3-2-4-30(24-29)44(45,46)47)26-52-17-15-51(16-18-52)19-20-60-21-22-61-32-10-11-33-34(25-32)42(59)54(41(33)58)37-13-14-38(55)49-40(37)57/h2-4,7,10-12,23-25,27,31,37H,5-6,8-9,13-22,26H2,1H3,(H,48,50,56)(H,49,55,57)
InChIKeySUYARUZQRMJGPA-UHFFFAOYSA-N
MW843.90 g/mol
LogP5.67
Rot. Bonds13

About N-[5-[[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]-1-(4-methylcyclohexyl)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-(4-methylcyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 138620505) has the molecular formula C44H48F3N7O7 and a molecular weight of 843.90 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-(4-methylcyclohexyl)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-(4-methylcyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID138620505
Molecular FormulaC44H48F3N7O7
Molecular Weight843.90 g/mol
Exact Mass843.36
IUPAC NameN-[5-[[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]-1-(4-methylcyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(CN4CCN(CCOCCOc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc32)CC1
InChIInChI=1S/C44H48F3N7O7/c1-27-5-8-31(9-6-27)53-36-12-7-28(23-35(36)48-43(53)50-39(56)29-3-2-4-30(24-29)44(45,46)47)26-52-17-15-51(16-18-52)19-20-60-21-22-61-32-10-11-33-34(25-32)42(59)54(41(33)58)37-13-14-38(55)49-40(37)57/h2-4,7,10-12,23-25,27,31,37H,5-6,8-9,13-22,26H2,1H3,(H,48,50,56)(H,49,55,57)
InChIKeySUYARUZQRMJGPA-UHFFFAOYSA-N
XLogP5.67
TPSA155.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.90
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(4-methylcyclohexyl)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-(4-methylcyclohexyl)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-(4-methylcyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 138620505) is N-[5-[[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]-1-(4-methylcyclohexyl)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-(4-methylcyclohexyl)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-(4-methylcyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is CC1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(CN4CCN(CCOCCOc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)ccc32)CC1.
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-(4-methylcyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is SUYARUZQRMJGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F3N7O7/c1-27-5-8-31(9-6-27)53-36-12-7-28(23-35(36)48-43(53)50-39(56)29-3-2-4-30(24-29)44(45,46)47)26-52-17-15-51(16-18-52)19-20-60-21-22-61-32-10-11-33-34(25-32)42(59)54(41(33)58)37-13-14-38(55)49-40(37)57/h2-4,7,10-12,23-25,27,31,37H,5-6,8-9,13-22,26H2,1H3,(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-(4-methylcyclohexyl)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-(4-methylcyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 843.90 g/mol, XLogP of 5.67, 13 rotatable bonds, 2 hydrogen bond donors, and 11 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-(4-methylcyclohexyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 138620505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).