3-[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid

C26H17F4N3O3 — CID 24987832

IUPAC3-[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc2c(-c3noc(-c4ccc(-c5ccccc5F)c(C(F)(F)F)c4)n3)cccc21
InChIInChI=1S/C26H17F4N3O3/c27-21-6-2-1-4-17(21)16-9-8-15(14-20(16)26(28,29)30)25-31-24(32-36-25)19-5-3-7-22-18(19)10-12-33(22)13-11-23(34)35/h1-10,12,14H,11,13H2,(H,34,35)
InChIKeyQIHAASGINXICIX-UHFFFAOYSA-N
MW495.43 g/mol
LogP6.66
Rot. Bonds6

About 3-[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid

3-[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (PubChem CID 24987832) has the molecular formula C26H17F4N3O3 and a molecular weight of 495.43 g/mol. Its IUPAC name is 3-[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
PubChem CID24987832
Molecular FormulaC26H17F4N3O3
Molecular Weight495.43 g/mol
Exact Mass495.12
IUPAC Name3-[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc2c(-c3noc(-c4ccc(-c5ccccc5F)c(C(F)(F)F)c4)n3)cccc21
InChIInChI=1S/C26H17F4N3O3/c27-21-6-2-1-4-17(21)16-9-8-15(14-20(16)26(28,29)30)25-31-24(32-36-25)19-5-3-7-22-18(19)10-12-33(22)13-11-23(34)35/h1-10,12,14H,11,13H2,(H,34,35)
InChIKeyQIHAASGINXICIX-UHFFFAOYSA-N
XLogP6.66
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.43
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid (CID 24987832) is 3-[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is O=C(O)CCn1ccc2c(-c3noc(-c4ccc(-c5ccccc5F)c(C(F)(F)F)c4)n3)cccc21.
What is the InChIKey of 3-[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
The InChIKey is QIHAASGINXICIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N3O3/c27-21-6-2-1-4-17(21)16-9-8-15(14-20(16)26(28,29)30)25-31-24(32-36-25)19-5-3-7-22-18(19)10-12-33(22)13-11-23(34)35/h1-10,12,14H,11,13H2,(H,34,35).
What are the key properties of 3-[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid?
3-[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid has a molecular weight of 495.43 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[4-(2-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid is sourced from PubChem (CID 24987832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).