N-[1-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C43H42F4N6O9 — CID 166654026

IUPACN-[1-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCN(CCOCCOCCOCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2O)c1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(F)ccc32)c1
InChIInChI=1S/C43H42F4N6O9/c1-51(29-6-3-7-30(24-29)52-35-11-8-28(44)23-34(35)48-42(52)50-38(55)26-4-2-5-27(22-26)43(45,46)47)14-15-59-16-17-60-18-19-61-20-21-62-31-9-10-32-33(25-31)41(58)53(40(32)57)36-12-13-37(54)49-39(36)56/h2-11,22-25,36,40,57H,12-21H2,1H3,(H,48,50,55)(H,49,54,56)
InChIKeyMEZTZBXHYUKIJR-UHFFFAOYSA-N
MW862.83 g/mol
LogP5.25
Rot. Bonds18

About N-[1-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 166654026) has the molecular formula C43H42F4N6O9 and a molecular weight of 862.83 g/mol. Its IUPAC name is N-[1-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID166654026
Molecular FormulaC43H42F4N6O9
Molecular Weight862.83 g/mol
Exact Mass862.29
IUPAC NameN-[1-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCN(CCOCCOCCOCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2O)c1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(F)ccc32)c1
InChIInChI=1S/C43H42F4N6O9/c1-51(29-6-3-7-30(24-29)52-35-11-8-28(44)23-34(35)48-42(52)50-38(55)26-4-2-5-27(22-26)43(45,46)47)14-15-59-16-17-60-18-19-61-20-21-62-31-9-10-32-33(25-31)41(58)53(40(32)57)36-12-13-37(54)49-39(36)56/h2-11,22-25,36,40,57H,12-21H2,1H3,(H,48,50,55)(H,49,54,56)
InChIKeyMEZTZBXHYUKIJR-UHFFFAOYSA-N
XLogP5.25
TPSA173.79 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.83
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[1-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 166654026) is N-[1-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is CN(CCOCCOCCOCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2O)c1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(F)ccc32)c1.
What is the InChIKey of N-[1-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is MEZTZBXHYUKIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42F4N6O9/c1-51(29-6-3-7-30(24-29)52-35-11-8-28(44)23-34(35)48-42(52)50-38(55)26-4-2-5-27(22-26)43(45,46)47)14-15-59-16-17-60-18-19-61-20-21-62-31-9-10-32-33(25-31)41(58)53(40(32)57)36-12-13-37(54)49-39(36)56/h2-11,22-25,36,40,57H,12-21H2,1H3,(H,48,50,55)(H,49,54,56).
What are the key properties of N-[1-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 862.83 g/mol, XLogP of 5.25, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 166654026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).