3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]butanoic acid

C21H16ClF3N4O3 — CID 59377272

IUPAC3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]butanoic acid
SMILESCc1cc(C(C)CC(=O)O)ccc1-c1noc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)n1
InChIInChI=1S/C21H16ClF3N4O3/c1-10(6-17(30)31)12-3-4-14(11(2)5-12)18-27-20(32-28-18)16-9-29-8-13(21(23,24)25)7-15(22)19(29)26-16/h3-5,7-10H,6H2,1-2H3,(H,30,31)
InChIKeyYJOBKUVUXOBOKI-UHFFFAOYSA-N
MW464.83 g/mol
LogP5.61
Rot. Bonds5

About 3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]butanoic acid

3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]butanoic acid (PubChem CID 59377272) has the molecular formula C21H16ClF3N4O3 and a molecular weight of 464.83 g/mol. Its IUPAC name is 3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]butanoic acid
PubChem CID59377272
Molecular FormulaC21H16ClF3N4O3
Molecular Weight464.83 g/mol
Exact Mass464.09
IUPAC Name3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]butanoic acid
SMILESCc1cc(C(C)CC(=O)O)ccc1-c1noc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)n1
InChIInChI=1S/C21H16ClF3N4O3/c1-10(6-17(30)31)12-3-4-14(11(2)5-12)18-27-20(32-28-18)16-9-29-8-13(21(23,24)25)7-15(22)19(29)26-16/h3-5,7-10H,6H2,1-2H3,(H,30,31)
InChIKeyYJOBKUVUXOBOKI-UHFFFAOYSA-N
XLogP5.61
TPSA93.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.83
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]butanoic acid?
The IUPAC name of 3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]butanoic acid (CID 59377272) is 3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]butanoic acid.
What is the SMILES notation for 3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]butanoic acid?
The canonical SMILES for 3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]butanoic acid is Cc1cc(C(C)CC(=O)O)ccc1-c1noc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)n1.
What is the InChIKey of 3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]butanoic acid?
The InChIKey is YJOBKUVUXOBOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O3/c1-10(6-17(30)31)12-3-4-14(11(2)5-12)18-27-20(32-28-18)16-9-29-8-13(21(23,24)25)7-15(22)19(29)26-16/h3-5,7-10H,6H2,1-2H3,(H,30,31).
What are the key properties of 3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]butanoic acid?
3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]butanoic acid has a molecular weight of 464.83 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]butanoic acid is sourced from PubChem (CID 59377272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).