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

C45H50F3N7O6 — CID 175621751

IUPACN-[1-(4-methylcyclohexyl)-5-[[4-[2-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC=C1CCC(N2C(=O)c3ccc(OCCOCCN4CCN(Cc5ccc6c(c5)nc(NC(=O)c5cccc(C(F)(F)F)c5)n6C5CCC(C)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C45H50F3N7O6/c1-28-6-10-33(11-7-28)54-38-15-9-30(24-37(38)50-44(54)51-40(56)31-4-3-5-32(25-31)45(46,47)48)27-53-18-16-52(17-19-53)20-21-60-22-23-61-34-12-13-35-36(26-34)43(59)55(42(35)58)39-14-8-29(2)49-41(39)57/h3-5,9,12-13,15,24-26,28,33,39H,2,6-8,10-11,14,16-23,27H2,1H3,(H,49,57)(H,50,51,56)
InChIKeyLKWIDICUQRWFJK-UHFFFAOYSA-N
MW841.93 g/mol
LogP6.66
Rot. Bonds13

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

N-[1-(4-methylcyclohexyl)-5-[[4-[2-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 175621751) has the molecular formula C45H50F3N7O6 and a molecular weight of 841.93 g/mol. Its IUPAC name is N-[1-(4-methylcyclohexyl)-5-[[4-[2-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-methylcyclohexyl)-5-[[4-[2-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID175621751
Molecular FormulaC45H50F3N7O6
Molecular Weight841.93 g/mol
Exact Mass841.38
IUPAC NameN-[1-(4-methylcyclohexyl)-5-[[4-[2-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC=C1CCC(N2C(=O)c3ccc(OCCOCCN4CCN(Cc5ccc6c(c5)nc(NC(=O)c5cccc(C(F)(F)F)c5)n6C5CCC(C)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C45H50F3N7O6/c1-28-6-10-33(11-7-28)54-38-15-9-30(24-37(38)50-44(54)51-40(56)31-4-3-5-32(25-31)45(46,47)48)27-53-18-16-52(17-19-53)20-21-60-22-23-61-34-12-13-35-36(26-34)43(59)55(42(35)58)39-14-8-29(2)49-41(39)57/h3-5,9,12-13,15,24-26,28,33,39H,2,6-8,10-11,14,16-23,27H2,1H3,(H,49,57)(H,50,51,56)
InChIKeyLKWIDICUQRWFJK-UHFFFAOYSA-N
XLogP6.66
TPSA138.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.93
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylcyclohexyl)-5-[[4-[2-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(4-methylcyclohexyl)-5-[[4-[2-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 175621751) is N-[1-(4-methylcyclohexyl)-5-[[4-[2-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(4-methylcyclohexyl)-5-[[4-[2-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(4-methylcyclohexyl)-5-[[4-[2-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is C=C1CCC(N2C(=O)c3ccc(OCCOCCN4CCN(Cc5ccc6c(c5)nc(NC(=O)c5cccc(C(F)(F)F)c5)n6C5CCC(C)CC5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of N-[1-(4-methylcyclohexyl)-5-[[4-[2-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is LKWIDICUQRWFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50F3N7O6/c1-28-6-10-33(11-7-28)54-38-15-9-30(24-37(38)50-44(54)51-40(56)31-4-3-5-32(25-31)45(46,47)48)27-53-18-16-52(17-19-53)20-21-60-22-23-61-34-12-13-35-36(26-34)43(59)55(42(35)58)39-14-8-29(2)49-41(39)57/h3-5,9,12-13,15,24-26,28,33,39H,2,6-8,10-11,14,16-23,27H2,1H3,(H,49,57)(H,50,51,56).
What are the key properties of N-[1-(4-methylcyclohexyl)-5-[[4-[2-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(4-methylcyclohexyl)-5-[[4-[2-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 841.93 g/mol, XLogP of 6.66, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylcyclohexyl)-5-[[4-[2-[2-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperazin-1-yl]methyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 175621751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).