2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridin-4-one

C22H15ClF3N3O3 — CID 134565259

IUPAC2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridin-4-one
SMILESCOc1ccc(-c2noc(Cn3ccc(=O)cc3-c3cccc(C(F)(F)F)c3Cl)n2)cc1
InChIInChI=1S/C22H15ClF3N3O3/c1-31-15-7-5-13(6-8-15)21-27-19(32-28-21)12-29-10-9-14(30)11-18(29)16-3-2-4-17(20(16)23)22(24,25)26/h2-11H,12H2,1H3
InChIKeyOLHRORYYWDQTIL-UHFFFAOYSA-N
MW461.83 g/mol
LogP5.29
Rot. Bonds5

About 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridin-4-one

2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridin-4-one (PubChem CID 134565259) has the molecular formula C22H15ClF3N3O3 and a molecular weight of 461.83 g/mol. Its IUPAC name is 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridin-4-one.

Molecular Properties

Compound Name2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridin-4-one
PubChem CID134565259
Molecular FormulaC22H15ClF3N3O3
Molecular Weight461.83 g/mol
Exact Mass461.08
IUPAC Name2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridin-4-one
SMILESCOc1ccc(-c2noc(Cn3ccc(=O)cc3-c3cccc(C(F)(F)F)c3Cl)n2)cc1
InChIInChI=1S/C22H15ClF3N3O3/c1-31-15-7-5-13(6-8-15)21-27-19(32-28-21)12-29-10-9-14(30)11-18(29)16-3-2-4-17(20(16)23)22(24,25)26/h2-11H,12H2,1H3
InChIKeyOLHRORYYWDQTIL-UHFFFAOYSA-N
XLogP5.29
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.83
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridin-4-one?
The IUPAC name of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridin-4-one (CID 134565259) is 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridin-4-one.
What is the SMILES notation for 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridin-4-one?
The canonical SMILES for 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridin-4-one is COc1ccc(-c2noc(Cn3ccc(=O)cc3-c3cccc(C(F)(F)F)c3Cl)n2)cc1.
What is the InChIKey of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridin-4-one?
The InChIKey is OLHRORYYWDQTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O3/c1-31-15-7-5-13(6-8-15)21-27-19(32-28-21)12-29-10-9-14(30)11-18(29)16-3-2-4-17(20(16)23)22(24,25)26/h2-11H,12H2,1H3.
What are the key properties of 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridin-4-one?
2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridin-4-one has a molecular weight of 461.83 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-(trifluoromethyl)phenyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridin-4-one is sourced from PubChem (CID 134565259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).