4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one

C12H13F2N5O — CID 167955856

IUPAC4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one
SMILESO=c1cc(-c2nc(N3CCC(F)(F)CC3)n[nH]2)cc[nH]1
InChIInChI=1S/C12H13F2N5O/c13-12(14)2-5-19(6-3-12)11-16-10(17-18-11)8-1-4-15-9(20)7-8/h1,4,7H,2-3,5-6H2,(H,15,20)(H,16,17,18)
InChIKeyIQOZCKUHGURQNG-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.40
Rot. Bonds2

About 4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one

4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one (PubChem CID 167955856) has the molecular formula C12H13F2N5O and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one
PubChem CID167955856
Molecular FormulaC12H13F2N5O
Molecular Weight281.27 g/mol
Exact Mass281.11
IUPAC Name4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one
SMILESO=c1cc(-c2nc(N3CCC(F)(F)CC3)n[nH]2)cc[nH]1
InChIInChI=1S/C12H13F2N5O/c13-12(14)2-5-19(6-3-12)11-16-10(17-18-11)8-1-4-15-9(20)7-8/h1,4,7H,2-3,5-6H2,(H,15,20)(H,16,17,18)
InChIKeyIQOZCKUHGURQNG-UHFFFAOYSA-N
XLogP1.40
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one (CID 167955856) is 4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one is O=c1cc(-c2nc(N3CCC(F)(F)CC3)n[nH]2)cc[nH]1.
What is the InChIKey of 4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one?
The InChIKey is IQOZCKUHGURQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N5O/c13-12(14)2-5-19(6-3-12)11-16-10(17-18-11)8-1-4-15-9(20)7-8/h1,4,7H,2-3,5-6H2,(H,15,20)(H,16,17,18).
What are the key properties of 4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one?
4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one has a molecular weight of 281.27 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,4-difluoropiperidin-1-yl)-1H-1,2,4-triazol-5-yl]-1H-pyridin-2-one is sourced from PubChem (CID 167955856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).