N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]acetamide

C18H15F3IN5O2 — CID 167239585

About N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]acetamide

N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]acetamide (PubChem CID 167239585) has the molecular formula C18H15F3IN5O2 and a molecular weight of 517.25 g/mol. Its IUPAC name is N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]acetamide
• PubChem CID: 167239585
• Molecular Formula: C18H15F3IN5O2
• Molecular Weight: 517.25 g/mol
• Exact Mass: 517.02
• IUPAC Name: N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]acetamide
• SMILES: CC(=O)NCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1
• InChI: InChI=1S/C18H15F3IN5O2/c1-9(28)23-6-7-24-18-27-26-17(29-18)11-3-4-12(19)15(21)16(11)25-14-5-2-10(22)8-13(14)20/h2-5,8,25H,6-7H2,1H3,(H,23,28)(H,24,27)
• InChIKey: KCCMWNGAAWZXJC-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 92.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.25
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]acetamide (CID 167239585) is N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1.

What is the InChIKey of N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]acetamide?

The InChIKey is KCCMWNGAAWZXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3IN5O2/c1-9(28)23-6-7-24-18-27-26-17(29-18)11-3-4-12(19)15(21)16(11)25-14-5-2-10(22)8-13(14)20/h2-5,8,25H,6-7H2,1H3,(H,23,28)(H,24,27).

What are the key properties of N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]acetamide?

N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]acetamide has a molecular weight of 517.25 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]acetamide is sourced from PubChem (CID 167239585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).