N-[1-(4-methoxyphenyl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide

C21H20F3N3O3 — CID 133200589

About N-[1-(4-methoxyphenyl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide

N-[1-(4-methoxyphenyl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 133200589) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

• Compound Name: N-[1-(4-methoxyphenyl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
• PubChem CID: 133200589
• Molecular Formula: C21H20F3N3O3
• Molecular Weight: 419.40 g/mol
• Exact Mass: 419.15
• IUPAC Name: N-[1-(4-methoxyphenyl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
• SMILES: COc1ccc(C(C)NC(=O)CCc2nc(-c3cccc(C(F)(F)F)c3)no2)cc1
• InChI: InChI=1S/C21H20F3N3O3/c1-13(14-6-8-17(29-2)9-7-14)25-18(28)10-11-19-26-20(27-30-19)15-4-3-5-16(12-15)21(22,23)24/h3-9,12-13H,10-11H2,1-2H3,(H,25,28)
• InChIKey: LQTBRMMESZGDED-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.40
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide?

The IUPAC name of N-[1-(4-methoxyphenyl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide (CID 133200589) is N-[1-(4-methoxyphenyl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide.

What is the SMILES notation for N-[1-(4-methoxyphenyl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide?

The canonical SMILES for N-[1-(4-methoxyphenyl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide is COc1ccc(C(C)NC(=O)CCc2nc(-c3cccc(C(F)(F)F)c3)no2)cc1.

What is the InChIKey of N-[1-(4-methoxyphenyl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide?

The InChIKey is LQTBRMMESZGDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-13(14-6-8-17(29-2)9-7-14)25-18(28)10-11-19-26-20(27-30-19)15-4-3-5-16(12-15)21(22,23)24/h3-9,12-13H,10-11H2,1-2H3,(H,25,28).

What are the key properties of N-[1-(4-methoxyphenyl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide?

N-[1-(4-methoxyphenyl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 419.40 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-methoxyphenyl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 133200589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).