3-(3,5-dichloro-2-pyridinyl)-3-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one

C19H14Cl2F3N3O2 — CID 157250111

About 3-(3,5-dichloro-2-pyridinyl)-3-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one

3-(3,5-dichloro-2-pyridinyl)-3-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one (PubChem CID 157250111) has the molecular formula C19H14Cl2F3N3O2 and a molecular weight of 444.24 g/mol. Its IUPAC name is 3-(3,5-dichloro-2-pyridinyl)-3-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one.

Molecular Properties

• Compound Name: 3-(3,5-dichloro-2-pyridinyl)-3-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one
• PubChem CID: 157250111
• Molecular Formula: C19H14Cl2F3N3O2
• Molecular Weight: 444.24 g/mol
• Exact Mass: 443.04
• IUPAC Name: 3-(3,5-dichloro-2-pyridinyl)-3-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one
• SMILES: CC(C)(C(=O)Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ncc(Cl)cc1Cl
• InChI: InChI=1S/C19H14Cl2F3N3O2/c1-18(2,15-13(21)8-12(20)9-25-15)14(28)7-10-3-5-11(6-4-10)16-26-17(29-27-16)19(22,23)24/h3-6,8-9H,7H2,1-2H3
• InChIKey: AWFWNMXWDDELER-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 68.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.24
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-2-pyridinyl)-3-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one?

The IUPAC name of 3-(3,5-dichloro-2-pyridinyl)-3-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one (CID 157250111) is 3-(3,5-dichloro-2-pyridinyl)-3-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one.

What is the SMILES notation for 3-(3,5-dichloro-2-pyridinyl)-3-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one?

The canonical SMILES for 3-(3,5-dichloro-2-pyridinyl)-3-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one is CC(C)(C(=O)Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ncc(Cl)cc1Cl.

What is the InChIKey of 3-(3,5-dichloro-2-pyridinyl)-3-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one?

The InChIKey is AWFWNMXWDDELER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N3O2/c1-18(2,15-13(21)8-12(20)9-25-15)14(28)7-10-3-5-11(6-4-10)16-26-17(29-27-16)19(22,23)24/h3-6,8-9H,7H2,1-2H3.

What are the key properties of 3-(3,5-dichloro-2-pyridinyl)-3-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one?

3-(3,5-dichloro-2-pyridinyl)-3-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one has a molecular weight of 444.24 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dichloro-2-pyridinyl)-3-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]butan-2-one is sourced from PubChem (CID 157250111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).