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

C48H58F3N7O9 — CID 155510495

IUPACN-[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
SMILESO=C(Nc1nc2cc(CN3CCN(CCOCCOCCOCCOc4ccc5c(c4)C(=O)N(C4CCCNC4=O)C5=O)CC3)ccc2n1C1CCC(CO)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C48H58F3N7O9/c49-48(50,51)35-4-1-3-34(28-35)43(60)54-47-53-40-27-33(8-13-41(40)57(47)36-9-6-32(31-59)7-10-36)30-56-17-15-55(16-18-56)19-20-64-21-22-65-23-24-66-25-26-67-37-11-12-38-39(29-37)46(63)58(45(38)62)42-5-2-14-52-44(42)61/h1,3-4,8,11-13,27-29,32,36,42,59H,2,5-7,9-10,14-26,30-31H2,(H,52,61)(H,53,54,60)
InChIKeyXJMXTQCHRXGPQU-UHFFFAOYSA-N
MW934.03 g/mol
LogP5.15
Rot. Bonds20

About 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

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 (PubChem CID 155510495) has the molecular formula C48H58F3N7O9 and a molecular weight of 934.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID155510495
Molecular FormulaC48H58F3N7O9
Molecular Weight934.03 g/mol
Exact Mass933.42
IUPAC NameN-[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
SMILESO=C(Nc1nc2cc(CN3CCN(CCOCCOCCOCCOc4ccc5c(c4)C(=O)N(C4CCCNC4=O)C5=O)CC3)ccc2n1C1CCC(CO)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C48H58F3N7O9/c49-48(50,51)35-4-1-3-34(28-35)43(60)54-47-53-40-27-33(8-13-41(40)57(47)36-9-6-32(31-59)7-10-36)30-56-17-15-55(16-18-56)19-20-64-21-22-65-23-24-66-25-26-67-37-11-12-38-39(29-37)46(63)58(45(38)62)42-5-2-14-52-44(42)61/h1,3-4,8,11-13,27-29,32,36,42,59H,2,5-7,9-10,14-26,30-31H2,(H,52,61)(H,53,54,60)
InChIKeyXJMXTQCHRXGPQU-UHFFFAOYSA-N
XLogP5.15
TPSA177.03 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.03
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1nc2cc(CN3CCN(CCOCCOCCOCCOc4ccc5c(c4)C(=O)N(C4CCCNC4=O)C5=O)CC3)ccc2n1C1CCC(CO)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is XJMXTQCHRXGPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58F3N7O9/c49-48(50,51)35-4-1-3-34(28-35)43(60)54-47-53-40-27-33(8-13-41(40)57(47)36-9-6-32(31-59)7-10-36)30-56-17-15-55(16-18-56)19-20-64-21-22-65-23-24-66-25-26-67-37-11-12-38-39(29-37)46(63)58(45(38)62)42-5-2-14-52-44(42)61/h1,3-4,8,11-13,27-29,32,36,42,59H,2,5-7,9-10,14-26,30-31H2,(H,52,61)(H,53,54,60).
What are the key properties of 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?
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 has a molecular weight of 934.03 g/mol, XLogP of 5.15, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155510495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).