1-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-2-one

C12H13F3N4O2 — CID 81308802

IUPAC1-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-2-one
SMILESCC(C)(N)c1noc(Cn2c(C(F)(F)F)cccc2=O)n1
InChIInChI=1S/C12H13F3N4O2/c1-11(2,16)10-17-8(21-18-10)6-19-7(12(13,14)15)4-3-5-9(19)20/h3-5H,6,16H2,1-2H3
InChIKeyTVHUJNSEDJNEHK-UHFFFAOYSA-N
MW302.26 g/mol
LogP1.49
Rot. Bonds3

About 1-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-2-one

1-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-2-one (PubChem CID 81308802) has the molecular formula C12H13F3N4O2 and a molecular weight of 302.26 g/mol. Its IUPAC name is 1-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-2-one
PubChem CID81308802
Molecular FormulaC12H13F3N4O2
Molecular Weight302.26 g/mol
Exact Mass302.10
IUPAC Name1-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-2-one
SMILESCC(C)(N)c1noc(Cn2c(C(F)(F)F)cccc2=O)n1
InChIInChI=1S/C12H13F3N4O2/c1-11(2,16)10-17-8(21-18-10)6-19-7(12(13,14)15)4-3-5-9(19)20/h3-5H,6,16H2,1-2H3
InChIKeyTVHUJNSEDJNEHK-UHFFFAOYSA-N
XLogP1.49
TPSA86.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-2-one (CID 81308802) is 1-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-2-one is CC(C)(N)c1noc(Cn2c(C(F)(F)F)cccc2=O)n1.
What is the InChIKey of 1-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is TVHUJNSEDJNEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O2/c1-11(2,16)10-17-8(21-18-10)6-19-7(12(13,14)15)4-3-5-9(19)20/h3-5H,6,16H2,1-2H3.
What are the key properties of 1-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-2-one?
1-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 302.26 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-aminopropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 81308802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).