4-fluoro-N-[4-[5-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethoxy]-1,2,4-triazol-1-yl]phenyl]benzamide

C30H24F2N4O3 — CID 46134213

About 4-fluoro-N-[4-[5-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethoxy]-1,2,4-triazol-1-yl]phenyl]benzamide

4-fluoro-N-[4-[5-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethoxy]-1,2,4-triazol-1-yl]phenyl]benzamide (PubChem CID 46134213) has the molecular formula C30H24F2N4O3 and a molecular weight of 526.54 g/mol. Its IUPAC name is 4-fluoro-N-[4-[5-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethoxy]-1,2,4-triazol-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[4-[5-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethoxy]-1,2,4-triazol-1-yl]phenyl]benzamide
• PubChem CID: 46134213
• Molecular Formula: C30H24F2N4O3
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.18
• IUPAC Name: 4-fluoro-N-[4-[5-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethoxy]-1,2,4-triazol-1-yl]phenyl]benzamide
• SMILES: COc1ccc(CCOc2nc(-c3ccccc3F)n(-c3ccc(NC(=O)c4ccc(F)cc4)cc3)n2)cc1
• InChI: InChI=1S/C30H24F2N4O3/c1-38-25-16-6-20(7-17-25)18-19-39-30-34-28(26-4-2-3-5-27(26)32)36(35-30)24-14-12-23(13-15-24)33-29(37)21-8-10-22(31)11-9-21/h2-17H,18-19H2,1H3,(H,33,37)
• InChIKey: LYDUSGXVRZDKDF-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[5-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethoxy]-1,2,4-triazol-1-yl]phenyl]benzamide?

The IUPAC name of 4-fluoro-N-[4-[5-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethoxy]-1,2,4-triazol-1-yl]phenyl]benzamide (CID 46134213) is 4-fluoro-N-[4-[5-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethoxy]-1,2,4-triazol-1-yl]phenyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[4-[5-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethoxy]-1,2,4-triazol-1-yl]phenyl]benzamide?

The canonical SMILES for 4-fluoro-N-[4-[5-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethoxy]-1,2,4-triazol-1-yl]phenyl]benzamide is COc1ccc(CCOc2nc(-c3ccccc3F)n(-c3ccc(NC(=O)c4ccc(F)cc4)cc3)n2)cc1.

What is the InChIKey of 4-fluoro-N-[4-[5-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethoxy]-1,2,4-triazol-1-yl]phenyl]benzamide?

The InChIKey is LYDUSGXVRZDKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N4O3/c1-38-25-16-6-20(7-17-25)18-19-39-30-34-28(26-4-2-3-5-27(26)32)36(35-30)24-14-12-23(13-15-24)33-29(37)21-8-10-22(31)11-9-21/h2-17H,18-19H2,1H3,(H,33,37).

What are the key properties of 4-fluoro-N-[4-[5-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethoxy]-1,2,4-triazol-1-yl]phenyl]benzamide?

4-fluoro-N-[4-[5-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethoxy]-1,2,4-triazol-1-yl]phenyl]benzamide has a molecular weight of 526.54 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[4-[5-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethoxy]-1,2,4-triazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 46134213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).