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

C47H52F3N7O7 — CID 138656676

IUPACN-[5-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C1CCC(N2C(=O)c3ccc(OC4CCC(CN5CCN(Cc6ccc7c(c6)nc(NC(=O)c6cccc(C(F)(F)F)c6)n7C6CCC(CO)CC6)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C47H52F3N7O7/c48-47(49,50)32-3-1-2-31(23-32)42(60)53-46-51-38-22-30(8-15-39(38)56(46)33-9-4-29(27-58)5-10-33)26-55-20-18-54(19-21-55)25-28-6-11-34(12-7-28)64-35-13-14-36-37(24-35)45(63)57(44(36)62)40-16-17-41(59)52-43(40)61/h1-3,8,13-15,22-24,28-29,33-34,40,58H,4-7,9-12,16-21,25-27H2,(H,51,53,60)(H,52,59,61)
InChIKeyGJIIIDVZDSQGAB-UHFFFAOYSA-N
MW883.97 g/mol
LogP6.19
Rot. Bonds11

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

N-[5-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 138656676) has the molecular formula C47H52F3N7O7 and a molecular weight of 883.97 g/mol. Its IUPAC name is N-[5-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID138656676
Molecular FormulaC47H52F3N7O7
Molecular Weight883.97 g/mol
Exact Mass883.39
IUPAC NameN-[5-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C1CCC(N2C(=O)c3ccc(OC4CCC(CN5CCN(Cc6ccc7c(c6)nc(NC(=O)c6cccc(C(F)(F)F)c6)n7C6CCC(CO)CC6)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C47H52F3N7O7/c48-47(49,50)32-3-1-2-31(23-32)42(60)53-46-51-38-22-30(8-15-39(38)56(46)33-9-4-29(27-58)5-10-33)26-55-20-18-54(19-21-55)25-28-6-11-34(12-7-28)64-35-13-14-36-37(24-35)45(63)57(44(36)62)40-16-17-41(59)52-43(40)61/h1-3,8,13-15,22-24,28-29,33-34,40,58H,4-7,9-12,16-21,25-27H2,(H,51,53,60)(H,52,59,61)
InChIKeyGJIIIDVZDSQGAB-UHFFFAOYSA-N
XLogP6.19
TPSA166.41 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.97
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[5-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]methyl]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-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 138656676) is N-[5-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C1CCC(N2C(=O)c3ccc(OC4CCC(CN5CCN(Cc6ccc7c(c6)nc(NC(=O)c6cccc(C(F)(F)F)c6)n7C6CCC(CO)CC6)CC5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of N-[5-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is GJIIIDVZDSQGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52F3N7O7/c48-47(49,50)32-3-1-2-31(23-32)42(60)53-46-51-38-22-30(8-15-39(38)56(46)33-9-4-29(27-58)5-10-33)26-55-20-18-54(19-21-55)25-28-6-11-34(12-7-28)64-35-13-14-36-37(24-35)45(63)57(44(36)62)40-16-17-41(59)52-43(40)61/h1-3,8,13-15,22-24,28-29,33-34,40,58H,4-7,9-12,16-21,25-27H2,(H,51,53,60)(H,52,59,61).
What are the key properties of N-[5-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 883.97 g/mol, XLogP of 6.19, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxycyclohexyl]methyl]piperazin-1-yl]methyl]-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 138656676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).