N-[1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C41H41F4N5O9 — CID 138620600

IUPACN-[1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCC4CCC(n5c(NC(=O)c6cccc(C(F)(F)F)c6)nc6cc(F)ccc65)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C41H41F4N5O9/c42-27-6-11-33-32(21-27)46-40(48-36(52)25-2-1-3-26(20-25)41(43,44)45)49(33)28-7-4-24(5-8-28)23-58-17-16-56-14-15-57-18-19-59-29-9-10-30-31(22-29)39(55)50(38(30)54)34-12-13-35(51)47-37(34)53/h1-3,6,9-11,20-22,24,28,34H,4-5,7-8,12-19,23H2,(H,46,48,52)(H,47,51,53)
InChIKeyXRAKCYYISQOYCW-UHFFFAOYSA-N
MW823.80 g/mol
LogP5.71
Rot. Bonds16

About N-[1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 138620600) has the molecular formula C41H41F4N5O9 and a molecular weight of 823.80 g/mol. Its IUPAC name is N-[1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID138620600
Molecular FormulaC41H41F4N5O9
Molecular Weight823.80 g/mol
Exact Mass823.28
IUPAC NameN-[1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCC4CCC(n5c(NC(=O)c6cccc(C(F)(F)F)c6)nc6cc(F)ccc65)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C41H41F4N5O9/c42-27-6-11-33-32(21-27)46-40(48-36(52)25-2-1-3-26(20-25)41(43,44)45)49(33)28-7-4-24(5-8-28)23-58-17-16-56-14-15-57-18-19-59-29-9-10-30-31(22-29)39(55)50(38(30)54)34-12-13-35(51)47-37(34)53/h1-3,6,9-11,20-22,24,28,34H,4-5,7-8,12-19,23H2,(H,46,48,52)(H,47,51,53)
InChIKeyXRAKCYYISQOYCW-UHFFFAOYSA-N
XLogP5.71
TPSA167.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.80
LogP ≤ 55.71
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'}

Analyze N-[1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 138620600) is N-[1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCC4CCC(n5c(NC(=O)c6cccc(C(F)(F)F)c6)nc6cc(F)ccc65)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of N-[1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is XRAKCYYISQOYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F4N5O9/c42-27-6-11-33-32(21-27)46-40(48-36(52)25-2-1-3-26(20-25)41(43,44)45)49(33)28-7-4-24(5-8-28)23-58-17-16-56-14-15-57-18-19-59-29-9-10-30-31(22-29)39(55)50(38(30)54)34-12-13-35(51)47-37(34)53/h1-3,6,9-11,20-22,24,28,34H,4-5,7-8,12-19,23H2,(H,46,48,52)(H,47,51,53).
What are the key properties of N-[1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 823.80 g/mol, XLogP of 5.71, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 138620600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).