1-(2,4-difluorophenyl)-3-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea

C25H22F2N4O4 — CID 83285449

About 1-(2,4-difluorophenyl)-3-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea

1-(2,4-difluorophenyl)-3-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea (PubChem CID 83285449) has the molecular formula C25H22F2N4O4 and a molecular weight of 480.47 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-3-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea
• PubChem CID: 83285449
• Molecular Formula: C25H22F2N4O4
• Molecular Weight: 480.47 g/mol
• Exact Mass: 480.16
• IUPAC Name: 1-(2,4-difluorophenyl)-3-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea
• SMILES: COc1ccc(-c2noc(C(Cc3ccccc3)NC(=O)Nc3ccc(F)cc3F)n2)cc1OC
• InChI: InChI=1S/C25H22F2N4O4/c1-33-21-11-8-16(13-22(21)34-2)23-30-24(35-31-23)20(12-15-6-4-3-5-7-15)29-25(32)28-19-10-9-17(26)14-18(19)27/h3-11,13-14,20H,12H2,1-2H3,(H2,28,29,32)
• InChIKey: QRNAPOOAYRYWBK-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 98.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.47
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea?

The IUPAC name of 1-(2,4-difluorophenyl)-3-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea (CID 83285449) is 1-(2,4-difluorophenyl)-3-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea.

What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea?

The canonical SMILES for 1-(2,4-difluorophenyl)-3-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea is COc1ccc(-c2noc(C(Cc3ccccc3)NC(=O)Nc3ccc(F)cc3F)n2)cc1OC.

What is the InChIKey of 1-(2,4-difluorophenyl)-3-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea?

The InChIKey is QRNAPOOAYRYWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O4/c1-33-21-11-8-16(13-22(21)34-2)23-30-24(35-31-23)20(12-15-6-4-3-5-7-15)29-25(32)28-19-10-9-17(26)14-18(19)27/h3-11,13-14,20H,12H2,1-2H3,(H2,28,29,32).

What are the key properties of 1-(2,4-difluorophenyl)-3-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea?

1-(2,4-difluorophenyl)-3-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea has a molecular weight of 480.47 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-3-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]urea is sourced from PubChem (CID 83285449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).