2-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide

C21H16F4N4O3 — CID 163645544

IUPAC2-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide
SMILESO=C(Cn1ccc2c(-c3noc(-c4ccc(F)c(C(F)(F)F)c4)n3)cccc21)NCCO
InChIInChI=1S/C21H16F4N4O3/c22-16-5-4-12(10-15(16)21(23,24)25)20-27-19(28-32-20)14-2-1-3-17-13(14)6-8-29(17)11-18(31)26-7-9-30/h1-6,8,10,30H,7,9,11H2,(H,26,31)
InChIKeyIHWXPLVKDDRJPM-UHFFFAOYSA-N
MW448.38 g/mol
LogP3.62
Rot. Bonds6

About 2-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide

2-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide (PubChem CID 163645544) has the molecular formula C21H16F4N4O3 and a molecular weight of 448.38 g/mol. Its IUPAC name is 2-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound Name2-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide
PubChem CID163645544
Molecular FormulaC21H16F4N4O3
Molecular Weight448.38 g/mol
Exact Mass448.12
IUPAC Name2-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide
SMILESO=C(Cn1ccc2c(-c3noc(-c4ccc(F)c(C(F)(F)F)c4)n3)cccc21)NCCO
InChIInChI=1S/C21H16F4N4O3/c22-16-5-4-12(10-15(16)21(23,24)25)20-27-19(28-32-20)14-2-1-3-17-13(14)6-8-29(17)11-18(31)26-7-9-30/h1-6,8,10,30H,7,9,11H2,(H,26,31)
InChIKeyIHWXPLVKDDRJPM-UHFFFAOYSA-N
XLogP3.62
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide?
The IUPAC name of 2-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide (CID 163645544) is 2-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for 2-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for 2-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide is O=C(Cn1ccc2c(-c3noc(-c4ccc(F)c(C(F)(F)F)c4)n3)cccc21)NCCO.
What is the InChIKey of 2-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide?
The InChIKey is IHWXPLVKDDRJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O3/c22-16-5-4-12(10-15(16)21(23,24)25)20-27-19(28-32-20)14-2-1-3-17-13(14)6-8-29(17)11-18(31)26-7-9-30/h1-6,8,10,30H,7,9,11H2,(H,26,31).
What are the key properties of 2-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide?
2-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide has a molecular weight of 448.38 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-fluoro-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 163645544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).