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

C18H12F3N5O4 — CID 71794653

IUPAC3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one
SMILESCc1noc(-c2cccn(Cc3nc(-c4ccc(OC(F)(F)F)cc4)no3)c2=O)n1
InChIInChI=1S/C18H12F3N5O4/c1-10-22-16(30-24-10)13-3-2-8-26(17(13)27)9-14-23-15(25-29-14)11-4-6-12(7-5-11)28-18(19,20)21/h2-8H,9H2,1H3
InChIKeyQABJDLWXWJDLSB-UHFFFAOYSA-N
MW419.32 g/mol
LogP3.20
Rot. Bonds5

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

3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one (PubChem CID 71794653) has the molecular formula C18H12F3N5O4 and a molecular weight of 419.32 g/mol. Its IUPAC name is 3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one.

Molecular Properties

Compound Name3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one
PubChem CID71794653
Molecular FormulaC18H12F3N5O4
Molecular Weight419.32 g/mol
Exact Mass419.08
IUPAC Name3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one
SMILESCc1noc(-c2cccn(Cc3nc(-c4ccc(OC(F)(F)F)cc4)no3)c2=O)n1
InChIInChI=1S/C18H12F3N5O4/c1-10-22-16(30-24-10)13-3-2-8-26(17(13)27)9-14-23-15(25-29-14)11-4-6-12(7-5-11)28-18(19,20)21/h2-8H,9H2,1H3
InChIKeyQABJDLWXWJDLSB-UHFFFAOYSA-N
XLogP3.20
TPSA109.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one?
The IUPAC name of 3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one (CID 71794653) is 3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one.
What is the SMILES notation for 3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one?
The canonical SMILES for 3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one is Cc1noc(-c2cccn(Cc3nc(-c4ccc(OC(F)(F)F)cc4)no3)c2=O)n1.
What is the InChIKey of 3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one?
The InChIKey is QABJDLWXWJDLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O4/c1-10-22-16(30-24-10)13-3-2-8-26(17(13)27)9-14-23-15(25-29-14)11-4-6-12(7-5-11)28-18(19,20)21/h2-8H,9H2,1H3.
What are the key properties of 3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one?
3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one has a molecular weight of 419.32 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one is sourced from PubChem (CID 71794653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).