1-(4-ethylphenyl)-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one

C21H18F3N3O3 — CID 91916864

About 1-(4-ethylphenyl)-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one

1-(4-ethylphenyl)-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one (PubChem CID 91916864) has the molecular formula C21H18F3N3O3 and a molecular weight of 417.39 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(4-ethylphenyl)-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
• PubChem CID: 91916864
• Molecular Formula: C21H18F3N3O3
• Molecular Weight: 417.39 g/mol
• Exact Mass: 417.13
• IUPAC Name: 1-(4-ethylphenyl)-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
• SMILES: CCc1ccc(N2CC(c3noc(-c4ccc(OC(F)(F)F)cc4)n3)CC2=O)cc1
• InChI: InChI=1S/C21H18F3N3O3/c1-2-13-3-7-16(8-4-13)27-12-15(11-18(27)28)19-25-20(30-26-19)14-5-9-17(10-6-14)29-21(22,23)24/h3-10,15H,2,11-12H2,1H3
• InChIKey: ABEJAVMMANGASE-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.39
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?

The IUPAC name of 1-(4-ethylphenyl)-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one (CID 91916864) is 1-(4-ethylphenyl)-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-(4-ethylphenyl)-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?

The canonical SMILES for 1-(4-ethylphenyl)-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one is CCc1ccc(N2CC(c3noc(-c4ccc(OC(F)(F)F)cc4)n3)CC2=O)cc1.

What is the InChIKey of 1-(4-ethylphenyl)-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?

The InChIKey is ABEJAVMMANGASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3/c1-2-13-3-7-16(8-4-13)27-12-15(11-18(27)28)19-25-20(30-26-19)14-5-9-17(10-6-14)29-21(22,23)24/h3-10,15H,2,11-12H2,1H3.

What are the key properties of 1-(4-ethylphenyl)-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one?

1-(4-ethylphenyl)-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one has a molecular weight of 417.39 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-ethylphenyl)-4-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 91916864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).