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

C26H19F3N4O3 — CID 25059688

IUPAC4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1ncc2c(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)cccc21
InChIInChI=1S/C26H19F3N4O3/c27-26(28,29)21-14-17(11-12-18(21)16-6-2-1-3-7-16)25-31-24(32-36-25)19-8-4-9-22-20(19)15-30-33(22)13-5-10-23(34)35/h1-4,6-9,11-12,14-15H,5,10,13H2,(H,34,35)
InChIKeyAKBQBZRXLVHJEO-UHFFFAOYSA-N
MW492.46 g/mol
LogP6.30
Rot. Bonds7

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

4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid (PubChem CID 25059688) has the molecular formula C26H19F3N4O3 and a molecular weight of 492.46 g/mol. Its IUPAC name is 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
PubChem CID25059688
Molecular FormulaC26H19F3N4O3
Molecular Weight492.46 g/mol
Exact Mass492.14
IUPAC Name4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1ncc2c(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)cccc21
InChIInChI=1S/C26H19F3N4O3/c27-26(28,29)21-14-17(11-12-18(21)16-6-2-1-3-7-16)25-31-24(32-36-25)19-8-4-9-22-20(19)15-30-33(22)13-5-10-23(34)35/h1-4,6-9,11-12,14-15H,5,10,13H2,(H,34,35)
InChIKeyAKBQBZRXLVHJEO-UHFFFAOYSA-N
XLogP6.30
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.46
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid?
The IUPAC name of 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid (CID 25059688) is 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid is O=C(O)CCCn1ncc2c(-c3noc(-c4ccc(-c5ccccc5)c(C(F)(F)F)c4)n3)cccc21.
What is the InChIKey of 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid?
The InChIKey is AKBQBZRXLVHJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O3/c27-26(28,29)21-14-17(11-12-18(21)16-6-2-1-3-7-16)25-31-24(32-36-25)19-8-4-9-22-20(19)15-30-33(22)13-5-10-23(34)35/h1-4,6-9,11-12,14-15H,5,10,13H2,(H,34,35).
What are the key properties of 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid?
4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid has a molecular weight of 492.46 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid is sourced from PubChem (CID 25059688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).