propan-2-yl 4-[3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate

C22H20F3N3O4 — CID 16588286

About propan-2-yl 4-[3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate

propan-2-yl 4-[3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate (PubChem CID 16588286) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is propan-2-yl 4-[3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate
• PubChem CID: 16588286
• Molecular Formula: C22H20F3N3O4
• Molecular Weight: 447.41 g/mol
• Exact Mass: 447.14
• IUPAC Name: propan-2-yl 4-[3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate
• SMILES: CC(C)OC(=O)c1ccc(NC(=O)CCc2nnc(-c3cccc(C(F)(F)F)c3)o2)cc1
• InChI: InChI=1S/C22H20F3N3O4/c1-13(2)31-21(30)14-6-8-17(9-7-14)26-18(29)10-11-19-27-28-20(32-19)15-4-3-5-16(12-15)22(23,24)25/h3-9,12-13H,10-11H2,1-2H3,(H,26,29)
• InChIKey: BIZOJPPNWHBZFV-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.41
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate?

The IUPAC name of propan-2-yl 4-[3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate (CID 16588286) is propan-2-yl 4-[3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate.

What is the SMILES notation for propan-2-yl 4-[3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate?

The canonical SMILES for propan-2-yl 4-[3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate is CC(C)OC(=O)c1ccc(NC(=O)CCc2nnc(-c3cccc(C(F)(F)F)c3)o2)cc1.

What is the InChIKey of propan-2-yl 4-[3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate?

The InChIKey is BIZOJPPNWHBZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c1-13(2)31-21(30)14-6-8-17(9-7-14)26-18(29)10-11-19-27-28-20(32-19)15-4-3-5-16(12-15)22(23,24)25/h3-9,12-13H,10-11H2,1-2H3,(H,26,29).

What are the key properties of propan-2-yl 4-[3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate?

propan-2-yl 4-[3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate has a molecular weight of 447.41 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate is sourced from PubChem (CID 16588286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).