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

C13H14F3N3O2 — CID 39060063

IUPAC1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCC(C)(C)c1nnc(Cn2cc(C(F)(F)F)ccc2=O)o1
InChIInChI=1S/C13H14F3N3O2/c1-12(2,3)11-18-17-9(21-11)7-19-6-8(13(14,15)16)4-5-10(19)20/h4-6H,7H2,1-3H3
InChIKeyOHGAGVXFVLGLHM-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.60
Rot. Bonds2

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

1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 39060063) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID39060063
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCC(C)(C)c1nnc(Cn2cc(C(F)(F)F)ccc2=O)o1
InChIInChI=1S/C13H14F3N3O2/c1-12(2,3)11-18-17-9(21-11)7-19-6-8(13(14,15)16)4-5-10(19)20/h4-6H,7H2,1-3H3
InChIKeyOHGAGVXFVLGLHM-UHFFFAOYSA-N
XLogP2.60
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-one (CID 39060063) is 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-one is CC(C)(C)c1nnc(Cn2cc(C(F)(F)F)ccc2=O)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is OHGAGVXFVLGLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-12(2,3)11-18-17-9(21-11)7-19-6-8(13(14,15)16)4-5-10(19)20/h4-6H,7H2,1-3H3.
What are the key properties of 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-one?
1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 301.27 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 39060063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).