2-[3-(2,4-difluorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide

C27H22F6N4O2 — CID 58011665

About 2-[3-(2,4-difluorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide

2-[3-(2,4-difluorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide (PubChem CID 58011665) has the molecular formula C27H22F6N4O2 and a molecular weight of 548.49 g/mol. Its IUPAC name is 2-[3-(2,4-difluorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(2,4-difluorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
• PubChem CID: 58011665
• Molecular Formula: C27H22F6N4O2
• Molecular Weight: 548.49 g/mol
• Exact Mass: 548.16
• IUPAC Name: 2-[3-(2,4-difluorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
• SMILES: CC(C)(NC(=O)Cn1nc(-c2ccc(F)cc2F)n(Cc2ccccc2F)c1=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H22F6N4O2/c1-26(2,17-7-5-8-18(12-17)27(31,32)33)34-23(38)15-37-25(39)36(14-16-6-3-4-9-21(16)29)24(35-37)20-11-10-19(28)13-22(20)30/h3-13H,14-15H2,1-2H3,(H,34,38)
• InChIKey: FFTLYZDSTZRCHX-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 68.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.49
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-difluorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?

The IUPAC name of 2-[3-(2,4-difluorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide (CID 58011665) is 2-[3-(2,4-difluorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide.

What is the SMILES notation for 2-[3-(2,4-difluorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?

The canonical SMILES for 2-[3-(2,4-difluorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide is CC(C)(NC(=O)Cn1nc(-c2ccc(F)cc2F)n(Cc2ccccc2F)c1=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-[3-(2,4-difluorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?

The InChIKey is FFTLYZDSTZRCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N4O2/c1-26(2,17-7-5-8-18(12-17)27(31,32)33)34-23(38)15-37-25(39)36(14-16-6-3-4-9-21(16)29)24(35-37)20-11-10-19(28)13-22(20)30/h3-13H,14-15H2,1-2H3,(H,34,38).

What are the key properties of 2-[3-(2,4-difluorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?

2-[3-(2,4-difluorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide has a molecular weight of 548.49 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,4-difluorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 58011665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).