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;methane

C45H52F3N7O7 — CID 158608142

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;methane
SMILESC.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
InChIInChI=1S/C44H48F3N7O7.CH4/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);1H4
InChIKeyHWMLQCFADRRTNL-UHFFFAOYSA-N
MW859.95 g/mol
LogP6.31
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;methane

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;methane (PubChem CID 158608142) has the molecular formula C45H52F3N7O7 and a molecular weight of 859.95 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;methane.

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;methane
PubChem CID158608142
Molecular FormulaC45H52F3N7O7
Molecular Weight859.95 g/mol
Exact Mass859.39
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;methane
SMILESC.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
InChIInChI=1S/C44H48F3N7O7.CH4/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);1H4
InChIKeyHWMLQCFADRRTNL-UHFFFAOYSA-N
XLogP6.31
TPSA155.41 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.95
LogP ≤ 56.31
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;methane with MolForge

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Related Compounds

US11065231, Example 67
CID 138656676
N-[5-[[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 138656977
N-[5-[[4-[2-[2-[2-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 155510495
US11065231, Example 7
CID 138620505
US11065231, Example 2
CID 138620549
US11065231, Example 1
CID 138620559
US11065231, Example 4
CID 138620567
US11065231, Example 10
CID 138620569
US11065231, Example 6
CID 138620614
US11065231, Example 5
CID 138657000
5-[2-[2-[2-[2-[2-[2-[2-[4-[6-(Dimethylamino)-2-fluoro-3-pyridinyl]phenyl]imidazo[1,2-a]pyridin-6-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156368200
1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
CID 127024460

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;methane?
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;methane (CID 158608142) 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;methane.
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;methane?
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;methane is C.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;methane?
The InChIKey is HWMLQCFADRRTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F3N7O7.CH4/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);1H4.
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;methane?
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;methane has a molecular weight of 859.95 g/mol, XLogP of 6.31, 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;methane is sourced from PubChem (CID 158608142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).