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

C25H23F3N4O3 — CID 25062828

IUPAC3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ncc2cc(-c3noc(-c4ccc(C5CCCCC5)c(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C25H23F3N4O3/c26-25(27,28)20-13-17(6-8-19(20)15-4-2-1-3-5-15)24-30-23(31-35-24)16-7-9-21-18(12-16)14-29-32(21)11-10-22(33)34/h6-9,12-15H,1-5,10-11H2,(H,33,34)
InChIKeyQGFXDMYAOMIAAG-UHFFFAOYSA-N
MW484.48 g/mol
LogP6.29
Rot. Bonds6

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

3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid (PubChem CID 25062828) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid
PubChem CID25062828
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC Name3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ncc2cc(-c3noc(-c4ccc(C5CCCCC5)c(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C25H23F3N4O3/c26-25(27,28)20-13-17(6-8-19(20)15-4-2-1-3-5-15)24-30-23(31-35-24)16-7-9-21-18(12-16)14-29-32(21)11-10-22(33)34/h6-9,12-15H,1-5,10-11H2,(H,33,34)
InChIKeyQGFXDMYAOMIAAG-UHFFFAOYSA-N
XLogP6.29
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.48
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid (CID 25062828) is 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid is O=C(O)CCn1ncc2cc(-c3noc(-c4ccc(C5CCCCC5)c(C(F)(F)F)c4)n3)ccc21.
What is the InChIKey of 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid?
The InChIKey is QGFXDMYAOMIAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c26-25(27,28)20-13-17(6-8-19(20)15-4-2-1-3-5-15)24-30-23(31-35-24)16-7-9-21-18(12-16)14-29-32(21)11-10-22(33)34/h6-9,12-15H,1-5,10-11H2,(H,33,34).
What are the key properties of 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid?
3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid has a molecular weight of 484.48 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoic acid is sourced from PubChem (CID 25062828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).