4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-(3-methoxypropyl)pyridin-2-one

C12H13F2N3O3 — CID 167346830

IUPAC4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-(3-methoxypropyl)pyridin-2-one
SMILESCOCCCn1ccc(-c2nnc(C(F)F)o2)cc1=O
InChIInChI=1S/C12H13F2N3O3/c1-19-6-2-4-17-5-3-8(7-9(17)18)11-15-16-12(20-11)10(13)14/h3,5,7,10H,2,4,6H2,1H3
InChIKeyJAQDPJJXBISVMF-UHFFFAOYSA-N
MW285.25 g/mol
LogP1.87
Rot. Bonds6

About 4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-(3-methoxypropyl)pyridin-2-one

4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-(3-methoxypropyl)pyridin-2-one (PubChem CID 167346830) has the molecular formula C12H13F2N3O3 and a molecular weight of 285.25 g/mol. Its IUPAC name is 4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-(3-methoxypropyl)pyridin-2-one.

Molecular Properties

Compound Name4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-(3-methoxypropyl)pyridin-2-one
PubChem CID167346830
Molecular FormulaC12H13F2N3O3
Molecular Weight285.25 g/mol
Exact Mass285.09
IUPAC Name4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-(3-methoxypropyl)pyridin-2-one
SMILESCOCCCn1ccc(-c2nnc(C(F)F)o2)cc1=O
InChIInChI=1S/C12H13F2N3O3/c1-19-6-2-4-17-5-3-8(7-9(17)18)11-15-16-12(20-11)10(13)14/h3,5,7,10H,2,4,6H2,1H3
InChIKeyJAQDPJJXBISVMF-UHFFFAOYSA-N
XLogP1.87
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-methylpyridin-2-one
CID 146309641
4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-(3-pyridin-3-ylpropyl)pyridin-2-one
CID 156525722
4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyridin-2-one
CID 156525472
4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyridin-2-one
CID 156525731
4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyridin-2-one
CID 156525912
4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-[[4-(trifluoromethoxy)-2-pyridinyl]methyl]pyridin-2-one
CID 156525799
4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 167346845
benzyl 2-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-oxo-1-pyridinyl]acetate
CID 146309670
4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]pyridin-2-one
CID 146309700
1-(7-bicyclo[2.2.1]heptanyl)-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]pyridin-2-one
CID 156525919
2-bromo-1-phenylethanone;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-phenacylpyridin-2-one;4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one
CID 157329629
3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-6-phenylpyrimidin-4-one
CID 178112122

Frequently Asked Questions

What is the IUPAC name of 4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-(3-methoxypropyl)pyridin-2-one?
The IUPAC name of 4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-(3-methoxypropyl)pyridin-2-one (CID 167346830) is 4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-(3-methoxypropyl)pyridin-2-one.
What is the SMILES notation for 4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-(3-methoxypropyl)pyridin-2-one?
The canonical SMILES for 4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-(3-methoxypropyl)pyridin-2-one is COCCCn1ccc(-c2nnc(C(F)F)o2)cc1=O.
What is the InChIKey of 4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-(3-methoxypropyl)pyridin-2-one?
The InChIKey is JAQDPJJXBISVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O3/c1-19-6-2-4-17-5-3-8(7-9(17)18)11-15-16-12(20-11)10(13)14/h3,5,7,10H,2,4,6H2,1H3.
What are the key properties of 4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-(3-methoxypropyl)pyridin-2-one?
4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-(3-methoxypropyl)pyridin-2-one has a molecular weight of 285.25 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1-(3-methoxypropyl)pyridin-2-one is sourced from PubChem (CID 167346830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).