5-(1,3,4-oxadiazol-2-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one

C16H12F3N3O3 — CID 47066368

IUPAC5-(1,3,4-oxadiazol-2-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one
SMILESO=c1ccc(-c2nnco2)cn1Cc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C16H12F3N3O3/c17-16(18,19)9-24-13-3-1-2-11(6-13)7-22-8-12(4-5-14(22)23)15-21-20-10-25-15/h1-6,8,10H,7,9H2
InChIKeyBDNUHODLPUHBSM-UHFFFAOYSA-N
MW351.28 g/mol
LogP2.89
Rot. Bonds5

About 5-(1,3,4-oxadiazol-2-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one

5-(1,3,4-oxadiazol-2-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one (PubChem CID 47066368) has the molecular formula C16H12F3N3O3 and a molecular weight of 351.28 g/mol. Its IUPAC name is 5-(1,3,4-oxadiazol-2-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name5-(1,3,4-oxadiazol-2-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one
PubChem CID47066368
Molecular FormulaC16H12F3N3O3
Molecular Weight351.28 g/mol
Exact Mass351.08
IUPAC Name5-(1,3,4-oxadiazol-2-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one
SMILESO=c1ccc(-c2nnco2)cn1Cc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C16H12F3N3O3/c17-16(18,19)9-24-13-3-1-2-11(6-13)7-22-8-12(4-5-14(22)23)15-21-20-10-25-15/h1-6,8,10H,7,9H2
InChIKeyBDNUHODLPUHBSM-UHFFFAOYSA-N
XLogP2.89
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3,4-oxadiazol-2-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one?
The IUPAC name of 5-(1,3,4-oxadiazol-2-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one (CID 47066368) is 5-(1,3,4-oxadiazol-2-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 5-(1,3,4-oxadiazol-2-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one?
The canonical SMILES for 5-(1,3,4-oxadiazol-2-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one is O=c1ccc(-c2nnco2)cn1Cc1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 5-(1,3,4-oxadiazol-2-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one?
The InChIKey is BDNUHODLPUHBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3/c17-16(18,19)9-24-13-3-1-2-11(6-13)7-22-8-12(4-5-14(22)23)15-21-20-10-25-15/h1-6,8,10H,7,9H2.
What are the key properties of 5-(1,3,4-oxadiazol-2-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one?
5-(1,3,4-oxadiazol-2-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one has a molecular weight of 351.28 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3,4-oxadiazol-2-yl)-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 47066368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).