2-[[5-[3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]amino]ethanol

C21H25F3N4O2Si — CID 59981007

About 2-[[5-[3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]amino]ethanol

2-[[5-[3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]amino]ethanol (PubChem CID 59981007) has the molecular formula C21H25F3N4O2Si and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[[5-[3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]amino]ethanol.

Molecular Properties

• Compound Name: 2-[[5-[3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]amino]ethanol
• PubChem CID: 59981007
• Molecular Formula: C21H25F3N4O2Si
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.17
• IUPAC Name: 2-[[5-[3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]amino]ethanol
• SMILES: C[Si](C)(C)CCc1ccc(Nc2c(-c3nnc(NCCO)o3)ccc(F)c2F)c(F)c1
• InChI: InChI=1S/C21H25F3N4O2Si/c1-31(2,3)11-8-13-4-7-17(16(23)12-13)26-19-14(5-6-15(22)18(19)24)20-27-28-21(30-20)25-9-10-29/h4-7,12,26,29H,8-11H2,1-3H3,(H,25,28)
• InChIKey: ZMHIDLFGWOUPRT-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 83.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]amino]ethanol?

The IUPAC name of 2-[[5-[3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]amino]ethanol (CID 59981007) is 2-[[5-[3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]amino]ethanol.

What is the SMILES notation for 2-[[5-[3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]amino]ethanol?

The canonical SMILES for 2-[[5-[3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]amino]ethanol is C[Si](C)(C)CCc1ccc(Nc2c(-c3nnc(NCCO)o3)ccc(F)c2F)c(F)c1.

What is the InChIKey of 2-[[5-[3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]amino]ethanol?

The InChIKey is ZMHIDLFGWOUPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2Si/c1-31(2,3)11-8-13-4-7-17(16(23)12-13)26-19-14(5-6-15(22)18(19)24)20-27-28-21(30-20)25-9-10-29/h4-7,12,26,29H,8-11H2,1-3H3,(H,25,28).

What are the key properties of 2-[[5-[3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]amino]ethanol?

2-[[5-[3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]amino]ethanol has a molecular weight of 450.54 g/mol, XLogP of 5.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[3,4-difluoro-2-[2-fluoro-4-(2-trimethylsilylethyl)anilino]phenyl]-1,3,4-oxadiazol-2-yl]amino]ethanol is sourced from PubChem (CID 59981007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).