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

C21H14F6N4O3 — CID 57396479

IUPAC4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1ncc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C21H14F6N4O3/c22-20(23,24)14-7-12(8-15(9-14)21(25,26)27)19-29-18(30-34-19)11-3-4-16-13(6-11)10-28-31(16)5-1-2-17(32)33/h3-4,6-10H,1-2,5H2,(H,32,33)
InChIKeyXDKYMGHOUKZROP-UHFFFAOYSA-N
MW484.36 g/mol
LogP5.66
Rot. Bonds6

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

4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid (PubChem CID 57396479) has the molecular formula C21H14F6N4O3 and a molecular weight of 484.36 g/mol. Its IUPAC name is 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
PubChem CID57396479
Molecular FormulaC21H14F6N4O3
Molecular Weight484.36 g/mol
Exact Mass484.10
IUPAC Name4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1ncc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C21H14F6N4O3/c22-20(23,24)14-7-12(8-15(9-14)21(25,26)27)19-29-18(30-34-19)11-3-4-16-13(6-11)10-28-31(16)5-1-2-17(32)33/h3-4,6-10H,1-2,5H2,(H,32,33)
InChIKeyXDKYMGHOUKZROP-UHFFFAOYSA-N
XLogP5.66
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.36
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid?
The IUPAC name of 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid (CID 57396479) is 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid?
The canonical SMILES for 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid is O=C(O)CCCn1ncc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21.
What is the InChIKey of 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid?
The InChIKey is XDKYMGHOUKZROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N4O3/c22-20(23,24)14-7-12(8-15(9-14)21(25,26)27)19-29-18(30-34-19)11-3-4-16-13(6-11)10-28-31(16)5-1-2-17(32)33/h3-4,6-10H,1-2,5H2,(H,32,33).
What are the key properties of 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid?
4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid has a molecular weight of 484.36 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid is sourced from PubChem (CID 57396479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).