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

C50H60F3N7O11 — CID 138657000

IUPACN-[5-[[4-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCCOCCN4CCN(Cc5ccc6c(c5)nc(NC(=O)c5cccc(C(F)(F)F)c5)n6C5CCC(CO)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C50H60F3N7O11/c51-50(52,53)36-3-1-2-35(29-36)45(63)56-49-54-41-28-34(6-11-42(41)59(49)37-7-4-33(32-61)5-8-37)31-58-16-14-57(15-17-58)18-19-67-20-21-68-22-23-69-24-25-70-26-27-71-38-9-10-39-40(30-38)48(66)60(47(39)65)43-12-13-44(62)55-46(43)64/h1-3,6,9-11,28-30,33,37,43,61H,4-5,7-8,12-27,31-32H2,(H,54,56,63)(H,55,62,64)
InChIKeySVRAVHSBXXXCND-UHFFFAOYSA-N
MW992.06 g/mol
LogP4.70
Rot. Bonds23

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

N-[5-[[4-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 138657000) has the molecular formula C50H60F3N7O11 and a molecular weight of 992.06 g/mol. Its IUPAC name is N-[5-[[4-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[[4-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID138657000
Molecular FormulaC50H60F3N7O11
Molecular Weight992.06 g/mol
Exact Mass991.43
IUPAC NameN-[5-[[4-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCCOCCN4CCN(Cc5ccc6c(c5)nc(NC(=O)c5cccc(C(F)(F)F)c5)n6C5CCC(CO)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C50H60F3N7O11/c51-50(52,53)36-3-1-2-35(29-36)45(63)56-49-54-41-28-34(6-11-42(41)59(49)37-7-4-33(32-61)5-8-37)31-58-16-14-57(15-17-58)18-19-67-20-21-68-22-23-69-24-25-70-26-27-71-38-9-10-39-40(30-38)48(66)60(47(39)65)43-12-13-44(62)55-46(43)64/h1-3,6,9-11,28-30,33,37,43,61H,4-5,7-8,12-27,31-32H2,(H,54,56,63)(H,55,62,64)
InChIKeySVRAVHSBXXXCND-UHFFFAOYSA-N
XLogP4.70
TPSA203.33 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.06
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]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-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[[4-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 138657000) is N-[5-[[4-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[[4-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[[4-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCCOCCN4CCN(Cc5ccc6c(c5)nc(NC(=O)c5cccc(C(F)(F)F)c5)n6C5CCC(CO)CC5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of N-[5-[[4-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is SVRAVHSBXXXCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60F3N7O11/c51-50(52,53)36-3-1-2-35(29-36)45(63)56-49-54-41-28-34(6-11-42(41)59(49)37-7-4-33(32-61)5-8-37)31-58-16-14-57(15-17-58)18-19-67-20-21-68-22-23-69-24-25-70-26-27-71-38-9-10-39-40(30-38)48(66)60(47(39)65)43-12-13-44(62)55-46(43)64/h1-3,6,9-11,28-30,33,37,43,61H,4-5,7-8,12-27,31-32H2,(H,54,56,63)(H,55,62,64).
What are the key properties of N-[5-[[4-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-[[4-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 992.06 g/mol, XLogP of 4.70, 23 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 138657000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).