1-[3-[N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]azetidin-1-yl]-2-phenylethanone

C21H19F3N4O2 — CID 146461648

About 1-[3-[N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]azetidin-1-yl]-2-phenylethanone

1-[3-[N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]azetidin-1-yl]-2-phenylethanone (PubChem CID 146461648) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 1-[3-[N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]azetidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: 1-[3-[N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]azetidin-1-yl]-2-phenylethanone
• PubChem CID: 146461648
• Molecular Formula: C21H19F3N4O2
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.15
• IUPAC Name: 1-[3-[N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]azetidin-1-yl]-2-phenylethanone
• SMILES: CN(c1ccc(-c2noc(C(F)(F)F)n2)cc1)C1CN(C(=O)Cc2ccccc2)C1
• InChI: InChI=1S/C21H19F3N4O2/c1-27(17-12-28(13-17)18(29)11-14-5-3-2-4-6-14)16-9-7-15(8-10-16)19-25-20(30-26-19)21(22,23)24/h2-10,17H,11-13H2,1H3
• InChIKey: JRJVHZWGQOFTCA-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 62.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.40
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]azetidin-1-yl]-2-phenylethanone?

The IUPAC name of 1-[3-[N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]azetidin-1-yl]-2-phenylethanone (CID 146461648) is 1-[3-[N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]azetidin-1-yl]-2-phenylethanone.

What is the SMILES notation for 1-[3-[N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]azetidin-1-yl]-2-phenylethanone?

The canonical SMILES for 1-[3-[N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]azetidin-1-yl]-2-phenylethanone is CN(c1ccc(-c2noc(C(F)(F)F)n2)cc1)C1CN(C(=O)Cc2ccccc2)C1.

What is the InChIKey of 1-[3-[N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]azetidin-1-yl]-2-phenylethanone?

The InChIKey is JRJVHZWGQOFTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-27(17-12-28(13-17)18(29)11-14-5-3-2-4-6-14)16-9-7-15(8-10-16)19-25-20(30-26-19)21(22,23)24/h2-10,17H,11-13H2,1H3.

What are the key properties of 1-[3-[N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]azetidin-1-yl]-2-phenylethanone?

1-[3-[N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]azetidin-1-yl]-2-phenylethanone has a molecular weight of 416.40 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]azetidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 146461648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).