methyl 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]acetate

C22H17ClF6N4O4 — CID 58011837

About methyl 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]acetate

methyl 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]acetate (PubChem CID 58011837) has the molecular formula C22H17ClF6N4O4 and a molecular weight of 550.84 g/mol. Its IUPAC name is methyl 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]acetate
• PubChem CID: 58011837
• Molecular Formula: C22H17ClF6N4O4
• Molecular Weight: 550.84 g/mol
• Exact Mass: 550.08
• IUPAC Name: methyl 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]acetate
• SMILES: COC(=O)C(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CC(F)(F)F)c1=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H17ClF6N4O4/c1-37-19(35)17(14-4-2-3-5-15(14)22(27,28)29)30-16(34)10-33-20(36)32(11-21(24,25)26)18(31-33)12-6-8-13(23)9-7-12/h2-9,17H,10-11H2,1H3,(H,30,34)
• InChIKey: LFNDOPXUFJLKJQ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 95.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.84
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]acetate?

The IUPAC name of methyl 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]acetate (CID 58011837) is methyl 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]acetate.

What is the SMILES notation for methyl 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]acetate?

The canonical SMILES for methyl 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]acetate is COC(=O)C(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CC(F)(F)F)c1=O)c1ccccc1C(F)(F)F.

What is the InChIKey of methyl 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]acetate?

The InChIKey is LFNDOPXUFJLKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF6N4O4/c1-37-19(35)17(14-4-2-3-5-15(14)22(27,28)29)30-16(34)10-33-20(36)32(11-21(24,25)26)18(31-33)12-6-8-13(23)9-7-12/h2-9,17H,10-11H2,1H3,(H,30,34).

What are the key properties of methyl 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]acetate?

methyl 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]acetate has a molecular weight of 550.84 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 58011837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).