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N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide

C26H25F5N2O8 — CID 155092836

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
SMILESO=C(COc1ccc2c(c1)OC(F)(F)O2)NC12CCC(NC(=O)COc3ccc(OC(F)(F)F)cc3)(CC1)C(O)C2
InChIInChI=1S/C26H25F5N2O8/c27-25(28,29)39-16-3-1-15(2-4-16)37-14-22(36)33-24-9-7-23(8-10-24,12-20(24)34)32-21(35)13-38-17-5-6-18-19(11-17)41-26(30,31)40-18/h1-6,11,20,34H,7-10,12-14H2,(H,32,35)(H,33,36)
InChIKeyMAFSOUOVTBEELR-UHFFFAOYSA-N
MW588.48 g/mol
LogP3.41
Rot. Bonds9

About N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide

N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide (PubChem CID 155092836) has the molecular formula C26H25F5N2O8 and a molecular weight of 588.48 g/mol. Its IUPAC name is N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide.

Molecular Properties

Compound NameN-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
PubChem CID155092836
Molecular FormulaC26H25F5N2O8
Molecular Weight588.48 g/mol
Exact Mass588.15
IUPAC NameN-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
SMILESO=C(COc1ccc2c(c1)OC(F)(F)O2)NC12CCC(NC(=O)COc3ccc(OC(F)(F)F)cc3)(CC1)C(O)C2
InChIInChI=1S/C26H25F5N2O8/c27-25(28,29)39-16-3-1-15(2-4-16)37-14-22(36)33-24-9-7-23(8-10-24,12-20(24)34)32-21(35)13-38-17-5-6-18-19(11-17)41-26(30,31)40-18/h1-6,11,20,34H,7-10,12-14H2,(H,32,35)(H,33,36)
InChIKeyMAFSOUOVTBEELR-UHFFFAOYSA-N
XLogP3.41
TPSA124.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.48
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
The IUPAC name of N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide (CID 155092836) is N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide.
What is the SMILES notation for N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
The canonical SMILES for N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide is O=C(COc1ccc2c(c1)OC(F)(F)O2)NC12CCC(NC(=O)COc3ccc(OC(F)(F)F)cc3)(CC1)C(O)C2.
What is the InChIKey of N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
The InChIKey is MAFSOUOVTBEELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F5N2O8/c27-25(28,29)39-16-3-1-15(2-4-16)37-14-22(36)33-24-9-7-23(8-10-24,12-20(24)34)32-21(35)13-38-17-5-6-18-19(11-17)41-26(30,31)40-18/h1-6,11,20,34H,7-10,12-14H2,(H,32,35)(H,33,36).
What are the key properties of N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide?
N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide has a molecular weight of 588.48 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide is sourced from PubChem (CID 155092836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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