3-(3-bromophenyl)-1-[2-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea

C19H18BrFN4O3 — CID 53055435

About 3-(3-bromophenyl)-1-[2-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea

3-(3-bromophenyl)-1-[2-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea (PubChem CID 53055435) has the molecular formula C19H18BrFN4O3 and a molecular weight of 449.28 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-[2-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)-1-[2-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
• PubChem CID: 53055435
• Molecular Formula: C19H18BrFN4O3
• Molecular Weight: 449.28 g/mol
• Exact Mass: 448.05
• IUPAC Name: 3-(3-bromophenyl)-1-[2-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea
• SMILES: CN(CCc1noc(COc2ccccc2F)n1)C(=O)Nc1cccc(Br)c1
• InChI: InChI=1S/C19H18BrFN4O3/c1-25(19(26)22-14-6-4-5-13(20)11-14)10-9-17-23-18(28-24-17)12-27-16-8-3-2-7-15(16)21/h2-8,11H,9-10,12H2,1H3,(H,22,26)
• InChIKey: UYRZHUUTTNLZPH-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.28
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-[2-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea?

The IUPAC name of 3-(3-bromophenyl)-1-[2-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea (CID 53055435) is 3-(3-bromophenyl)-1-[2-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea.

What is the SMILES notation for 3-(3-bromophenyl)-1-[2-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea?

The canonical SMILES for 3-(3-bromophenyl)-1-[2-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea is CN(CCc1noc(COc2ccccc2F)n1)C(=O)Nc1cccc(Br)c1.

What is the InChIKey of 3-(3-bromophenyl)-1-[2-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea?

The InChIKey is UYRZHUUTTNLZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN4O3/c1-25(19(26)22-14-6-4-5-13(20)11-14)10-9-17-23-18(28-24-17)12-27-16-8-3-2-7-15(16)21/h2-8,11H,9-10,12H2,1H3,(H,22,26).

What are the key properties of 3-(3-bromophenyl)-1-[2-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea?

3-(3-bromophenyl)-1-[2-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea has a molecular weight of 449.28 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)-1-[2-[5-[(2-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]ethyl]-1-methylurea is sourced from PubChem (CID 53055435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).