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

C24H17F3N4O3S — CID 25059942

IUPAC4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1ncc2c(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cccc21
InChIInChI=1S/C24H17F3N4O3S/c25-24(26,27)21-16(14-6-2-1-3-7-14)12-19(35-21)23-29-22(30-34-23)15-8-4-9-18-17(15)13-28-31(18)11-5-10-20(32)33/h1-4,6-9,12-13H,5,10-11H2,(H,32,33)
InChIKeyIXJORAAZWWZLTA-UHFFFAOYSA-N
MW498.49 g/mol
LogP6.37
Rot. Bonds7

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

4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid (PubChem CID 25059942) has the molecular formula C24H17F3N4O3S and a molecular weight of 498.49 g/mol. Its IUPAC name is 4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
PubChem CID25059942
Molecular FormulaC24H17F3N4O3S
Molecular Weight498.49 g/mol
Exact Mass498.10
IUPAC Name4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1ncc2c(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cccc21
InChIInChI=1S/C24H17F3N4O3S/c25-24(26,27)21-16(14-6-2-1-3-7-14)12-19(35-21)23-29-22(30-34-23)15-8-4-9-18-17(15)13-28-31(18)11-5-10-20(32)33/h1-4,6-9,12-13H,5,10-11H2,(H,32,33)
InChIKeyIXJORAAZWWZLTA-UHFFFAOYSA-N
XLogP6.37
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.49
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid?
The IUPAC name of 4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid (CID 25059942) is 4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid is O=C(O)CCCn1ncc2c(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cccc21.
What is the InChIKey of 4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid?
The InChIKey is IXJORAAZWWZLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O3S/c25-24(26,27)21-16(14-6-2-1-3-7-14)12-19(35-21)23-29-22(30-34-23)15-8-4-9-18-17(15)13-28-31(18)11-5-10-20(32)33/h1-4,6-9,12-13H,5,10-11H2,(H,32,33).
What are the key properties of 4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid?
4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid has a molecular weight of 498.49 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid is sourced from PubChem (CID 25059942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).