2-fluoro-N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide

C25H20F4N4O3 — CID 46134180

About 2-fluoro-N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide

2-fluoro-N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide (PubChem CID 46134180) has the molecular formula C25H20F4N4O3 and a molecular weight of 500.45 g/mol. Its IUPAC name is 2-fluoro-N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
• PubChem CID: 46134180
• Molecular Formula: C25H20F4N4O3
• Molecular Weight: 500.45 g/mol
• Exact Mass: 500.15
• IUPAC Name: 2-fluoro-N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide
• SMILES: COCCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2cccc(NC(=O)c3ccccc3F)c2)n1
• InChI: InChI=1S/C25H20F4N4O3/c1-35-12-13-36-24-31-22(16-6-4-7-17(14-16)25(27,28)29)33(32-24)19-9-5-8-18(15-19)30-23(34)20-10-2-3-11-21(20)26/h2-11,14-15H,12-13H2,1H3,(H,30,34)
• InChIKey: LXTQXYWQYKJYDA-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-fluoro-N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide (CID 46134180) is 2-fluoro-N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide.

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

The canonical SMILES for 2-fluoro-N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide is COCCOc1nc(-c2cccc(C(F)(F)F)c2)n(-c2cccc(NC(=O)c3ccccc3F)c2)n1.

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

The InChIKey is LXTQXYWQYKJYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N4O3/c1-35-12-13-36-24-31-22(16-6-4-7-17(14-16)25(27,28)29)33(32-24)19-9-5-8-18(15-19)30-23(34)20-10-2-3-11-21(20)26/h2-11,14-15H,12-13H2,1H3,(H,30,34).

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

2-fluoro-N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide has a molecular weight of 500.45 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[3-[3-(2-methoxyethoxy)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]benzamide is sourced from PubChem (CID 46134180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).