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

C24H16ClF7N4O2S — CID 58012117

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

2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide (PubChem CID 58012117) has the molecular formula C24H16ClF7N4O2S and a molecular weight of 592.92 g/mol. Its IUPAC name is 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
• PubChem CID: 58012117
• Molecular Formula: C24H16ClF7N4O2S
• Molecular Weight: 592.92 g/mol
• Exact Mass: 592.06
• IUPAC Name: 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
• SMILES: O=C(Cn1nc(-c2ccc(Cl)s2)n(Cc2ccccc2F)c1=O)NC(c1cccc(C(F)(F)F)c1)C(F)(F)F
• InChI: InChI=1S/C24H16ClF7N4O2S/c25-18-9-8-17(39-18)21-34-36(22(38)35(21)11-14-4-1-2-7-16(14)26)12-19(37)33-20(24(30,31)32)13-5-3-6-15(10-13)23(27,28)29/h1-10,20H,11-12H2,(H,33,37)
• InChIKey: WJZMLRXYOLBGQM-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 68.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.92
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide (CID 58012117) is 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide.

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

The canonical SMILES for 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide is O=C(Cn1nc(-c2ccc(Cl)s2)n(Cc2ccccc2F)c1=O)NC(c1cccc(C(F)(F)F)c1)C(F)(F)F.

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

The InChIKey is WJZMLRXYOLBGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF7N4O2S/c25-18-9-8-17(39-18)21-34-36(22(38)35(21)11-14-4-1-2-7-16(14)26)12-19(37)33-20(24(30,31)32)13-5-3-6-15(10-13)23(27,28)29/h1-10,20H,11-12H2,(H,33,37).

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

2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide has a molecular weight of 592.92 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-chlorothiophen-2-yl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 58012117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).