3-(difluoromethyl)-5-[1-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1,2,4-oxadiazole

C12H10F5N5O — CID 166325438

IUPAC3-(difluoromethyl)-5-[1-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1,2,4-oxadiazole
SMILESCc1cc(N2CC(c3nc(C(F)F)no3)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C12H10F5N5O/c1-5-2-7(19-11(18-5)12(15,16)17)22-3-6(4-22)10-20-9(8(13)14)21-23-10/h2,6,8H,3-4H2,1H3
InChIKeyPGNYGRQCBOBGRX-UHFFFAOYSA-N
MW335.24 g/mol
LogP2.73
Rot. Bonds3

About 3-(difluoromethyl)-5-[1-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1,2,4-oxadiazole

3-(difluoromethyl)-5-[1-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1,2,4-oxadiazole (PubChem CID 166325438) has the molecular formula C12H10F5N5O and a molecular weight of 335.24 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-[1-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(difluoromethyl)-5-[1-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1,2,4-oxadiazole
PubChem CID166325438
Molecular FormulaC12H10F5N5O
Molecular Weight335.24 g/mol
Exact Mass335.08
IUPAC Name3-(difluoromethyl)-5-[1-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1,2,4-oxadiazole
SMILESCc1cc(N2CC(c3nc(C(F)F)no3)C2)nc(C(F)(F)F)n1
InChIInChI=1S/C12H10F5N5O/c1-5-2-7(19-11(18-5)12(15,16)17)22-3-6(4-22)10-20-9(8(13)14)21-23-10/h2,6,8H,3-4H2,1H3
InChIKeyPGNYGRQCBOBGRX-UHFFFAOYSA-N
XLogP2.73
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(difluoromethyl)-5-[1-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[(3R)-1-(2-cyclopropyl-6-methylpyrimidin-4-yl)piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 95307695
5-fluoro-5-methyl-2-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-azaspiro[5.5]undecane
CID 177059913
3-propan-2-yl-5-[1-[3-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]-1,2,4-oxadiazole
CID 121098873
2,6-dimethyl-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)morpholine
CID 4317583
2-[6-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]-1,3-dihydroisoindole
CID 141441730
5-(1-cyclopropylsulfonylazetidin-3-yl)-3-propan-2-yl-1,2,4-oxadiazole
CID 121098870
[6-(2-ethylmorpholin-4-yl)-2-(trifluoromethyl)pyrimidin-4-yl]hydrazine
CID 106775371
[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 121098510
1-[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 106773424
1-methyl-2-[1-[6-[3-methyl-5-(oxan-4-yl)-1,2,4-triazol-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]benzimidazole
CID 90386574
6-(3,4-dimethylpiperidin-1-yl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106773226
(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-[3-(trifluoromethyl)phenyl]methanamine
CID 43559769

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-[1-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(difluoromethyl)-5-[1-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1,2,4-oxadiazole (CID 166325438) is 3-(difluoromethyl)-5-[1-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(difluoromethyl)-5-[1-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(difluoromethyl)-5-[1-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1,2,4-oxadiazole is Cc1cc(N2CC(c3nc(C(F)F)no3)C2)nc(C(F)(F)F)n1.
What is the InChIKey of 3-(difluoromethyl)-5-[1-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is PGNYGRQCBOBGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5N5O/c1-5-2-7(19-11(18-5)12(15,16)17)22-3-6(4-22)10-20-9(8(13)14)21-23-10/h2,6,8H,3-4H2,1H3.
What are the key properties of 3-(difluoromethyl)-5-[1-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1,2,4-oxadiazole?
3-(difluoromethyl)-5-[1-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 335.24 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-[1-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 166325438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).