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

C20H12F6N4O3 — CID 57398267

IUPAC3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ncc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C20H12F6N4O3/c21-19(22,23)13-6-11(7-14(8-13)20(24,25)26)18-28-17(29-33-18)10-1-2-15-12(5-10)9-27-30(15)4-3-16(31)32/h1-2,5-9H,3-4H2,(H,31,32)
InChIKeyFAQALUNCLDJAQA-UHFFFAOYSA-N
MW470.33 g/mol
LogP5.27
Rot. Bonds5

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

3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid (PubChem CID 57398267) has the molecular formula C20H12F6N4O3 and a molecular weight of 470.33 g/mol. Its IUPAC name is 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid
PubChem CID57398267
Molecular FormulaC20H12F6N4O3
Molecular Weight470.33 g/mol
Exact Mass470.08
IUPAC Name3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ncc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C20H12F6N4O3/c21-19(22,23)13-6-11(7-14(8-13)20(24,25)26)18-28-17(29-33-18)10-1-2-15-12(5-10)9-27-30(15)4-3-16(31)32/h1-2,5-9H,3-4H2,(H,31,32)
InChIKeyFAQALUNCLDJAQA-UHFFFAOYSA-N
XLogP5.27
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.33
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid (CID 57398267) is 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid is O=C(O)CCn1ncc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21.
What is the InChIKey of 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid?
The InChIKey is FAQALUNCLDJAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F6N4O3/c21-19(22,23)13-6-11(7-14(8-13)20(24,25)26)18-28-17(29-33-18)10-1-2-15-12(5-10)9-27-30(15)4-3-16(31)32/h1-2,5-9H,3-4H2,(H,31,32).
What are the key properties of 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid?
3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid has a molecular weight of 470.33 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid is sourced from PubChem (CID 57398267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).