N-[1-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C41H36F4N6O8 — CID 138620557

IUPACN-[1-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCN(CCOCCOCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)c1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(F)ccc32)c1
InChIInChI=1S/C41H36F4N6O8/c1-49(14-15-57-16-17-58-18-19-59-29-9-10-30-31(23-29)39(56)51(38(30)55)34-12-13-35(52)47-37(34)54)27-6-3-7-28(22-27)50-33-11-8-26(42)21-32(33)46-40(50)48-36(53)24-4-2-5-25(20-24)41(43,44)45/h2-11,20-23,34H,12-19H2,1H3,(H,46,48,53)(H,47,52,54)
InChIKeyQLFWFRQOLQPYHL-UHFFFAOYSA-N
MW816.76 g/mol
LogP5.39
Rot. Bonds15

About N-[1-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 138620557) has the molecular formula C41H36F4N6O8 and a molecular weight of 816.76 g/mol. Its IUPAC name is N-[1-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID138620557
Molecular FormulaC41H36F4N6O8
Molecular Weight816.76 g/mol
Exact Mass816.25
IUPAC NameN-[1-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCN(CCOCCOCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)c1cccc(-n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(F)ccc32)c1
InChIInChI=1S/C41H36F4N6O8/c1-49(14-15-57-16-17-58-18-19-59-29-9-10-30-31(23-29)39(56)51(38(30)55)34-12-13-35(52)47-37(34)54)27-6-3-7-28(22-27)50-33-11-8-26(42)21-32(33)46-40(50)48-36(53)24-4-2-5-25(20-24)41(43,44)45/h2-11,20-23,34H,12-19H2,1H3,(H,46,48,53)(H,47,52,54)
InChIKeyQLFWFRQOLQPYHL-UHFFFAOYSA-N
XLogP5.39
TPSA161.40 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.76
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 138620557) is N-[1-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is CN(CCOCCOCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is QLFWFRQOLQPYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36F4N6O8/c1-49(14-15-57-16-17-58-18-19-59-29-9-10-30-31(23-29)39(56)51(38(30)55)34-12-13-35(52)47-37(34)54)27-6-3-7-28(22-27)50-33-11-8-26(42)21-32(33)46-40(50)48-36(53)24-4-2-5-25(20-24)41(43,44)45/h2-11,20-23,34H,12-19H2,1H3,(H,46,48,53)(H,47,52,54).
What are the key properties of N-[1-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 816.76 g/mol, XLogP of 5.39, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethyl-methylamino]phenyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 138620557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).