1-[(4-methylphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one

C22H16F3N3O3 — CID 86712164

IUPAC1-[(4-methylphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
SMILESCc1ccc(Cn2cc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)ccc2=O)cc1
InChIInChI=1S/C22H16F3N3O3/c1-14-2-4-15(5-3-14)12-28-13-17(8-11-19(28)29)21-26-20(27-31-21)16-6-9-18(10-7-16)30-22(23,24)25/h2-11,13H,12H2,1H3
InChIKeyOTGDWGDLGIHEHA-UHFFFAOYSA-N
MW427.38 g/mol
LogP4.82
Rot. Bonds5

About 1-[(4-methylphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one

1-[(4-methylphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one (PubChem CID 86712164) has the molecular formula C22H16F3N3O3 and a molecular weight of 427.38 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
PubChem CID86712164
Molecular FormulaC22H16F3N3O3
Molecular Weight427.38 g/mol
Exact Mass427.11
IUPAC Name1-[(4-methylphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
SMILESCc1ccc(Cn2cc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)ccc2=O)cc1
InChIInChI=1S/C22H16F3N3O3/c1-14-2-4-15(5-3-14)12-28-13-17(8-11-19(28)29)21-26-20(27-31-21)16-6-9-18(10-7-16)30-22(23,24)25/h2-11,13H,12H2,1H3
InChIKeyOTGDWGDLGIHEHA-UHFFFAOYSA-N
XLogP4.82
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one?
The IUPAC name of 1-[(4-methylphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one (CID 86712164) is 1-[(4-methylphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one is Cc1ccc(Cn2cc(-c3nc(-c4ccc(OC(F)(F)F)cc4)no3)ccc2=O)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one?
The InChIKey is OTGDWGDLGIHEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3/c1-14-2-4-15(5-3-14)12-28-13-17(8-11-19(28)29)21-26-20(27-31-21)16-6-9-18(10-7-16)30-22(23,24)25/h2-11,13H,12H2,1H3.
What are the key properties of 1-[(4-methylphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one?
1-[(4-methylphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one has a molecular weight of 427.38 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one is sourced from PubChem (CID 86712164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).