1-[2-(3-chloro-2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C16H13ClFN3O2 — CID 72708549

IUPAC1-[2-(3-chloro-2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(C)nc2)OC1c1cccc(Cl)c1F
InChIInChI=1S/C16H13ClFN3O2/c1-9-6-7-11(8-19-9)15-20-21(10(2)22)16(23-15)12-4-3-5-13(17)14(12)18/h3-8,16H,1-2H3
InChIKeyUXPQDQSRMNULPX-UHFFFAOYSA-N
MW333.75 g/mol
LogP3.42
Rot. Bonds2

About 1-[2-(3-chloro-2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[2-(3-chloro-2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 72708549) has the molecular formula C16H13ClFN3O2 and a molecular weight of 333.75 g/mol. Its IUPAC name is 1-[2-(3-chloro-2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3-chloro-2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID72708549
Molecular FormulaC16H13ClFN3O2
Molecular Weight333.75 g/mol
Exact Mass333.07
IUPAC Name1-[2-(3-chloro-2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(C)nc2)OC1c1cccc(Cl)c1F
InChIInChI=1S/C16H13ClFN3O2/c1-9-6-7-11(8-19-9)15-20-21(10(2)22)16(23-15)12-4-3-5-13(17)14(12)18/h3-8,16H,1-2H3
InChIKeyUXPQDQSRMNULPX-UHFFFAOYSA-N
XLogP3.42
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[2-(3-chloro-2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 72708549) is 1-[2-(3-chloro-2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-(3-chloro-2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-(3-chloro-2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2ccc(C)nc2)OC1c1cccc(Cl)c1F.
What is the InChIKey of 1-[2-(3-chloro-2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is UXPQDQSRMNULPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2/c1-9-6-7-11(8-19-9)15-20-21(10(2)22)16(23-15)12-4-3-5-13(17)14(12)18/h3-8,16H,1-2H3.
What are the key properties of 1-[2-(3-chloro-2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[2-(3-chloro-2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 333.75 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-2-fluorophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 72708549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).