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

C24H17F3N4O3S — CID 25060203

IUPAC4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1ncc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21
InChIInChI=1S/C24H17F3N4O3S/c25-24(26,27)21-17(14-5-2-1-3-6-14)12-19(35-21)23-29-22(30-34-23)15-8-9-18-16(11-15)13-28-31(18)10-4-7-20(32)33/h1-3,5-6,8-9,11-13H,4,7,10H2,(H,32,33)
InChIKeyBLGOXNDCXHZDQP-UHFFFAOYSA-N
MW498.49 g/mol
LogP6.37
Rot. Bonds7

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

4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid (PubChem CID 25060203) has the molecular formula C24H17F3N4O3S and a molecular weight of 498.49 g/mol. Its IUPAC name is 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
PubChem CID25060203
Molecular FormulaC24H17F3N4O3S
Molecular Weight498.49 g/mol
Exact Mass498.10
IUPAC Name4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1ncc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21
InChIInChI=1S/C24H17F3N4O3S/c25-24(26,27)21-17(14-5-2-1-3-6-14)12-19(35-21)23-29-22(30-34-23)15-8-9-18-16(11-15)13-28-31(18)10-4-7-20(32)33/h1-3,5-6,8-9,11-13H,4,7,10H2,(H,32,33)
InChIKeyBLGOXNDCXHZDQP-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-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid?
The IUPAC name of 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid (CID 25060203) is 4-[5-[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-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid?
The canonical SMILES for 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid is O=C(O)CCCn1ncc2cc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)ccc21.
What is the InChIKey of 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid?
The InChIKey is BLGOXNDCXHZDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O3S/c25-24(26,27)21-17(14-5-2-1-3-6-14)12-19(35-21)23-29-22(30-34-23)15-8-9-18-16(11-15)13-28-31(18)10-4-7-20(32)33/h1-3,5-6,8-9,11-13H,4,7,10H2,(H,32,33).
What are the key properties of 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid?
4-[5-[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-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid is sourced from PubChem (CID 25060203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).