N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide

C25H20Cl2F2N4O2 — CID 58011639

About N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide

N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide (PubChem CID 58011639) has the molecular formula C25H20Cl2F2N4O2 and a molecular weight of 517.36 g/mol. Its IUPAC name is N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide
• PubChem CID: 58011639
• Molecular Formula: C25H20Cl2F2N4O2
• Molecular Weight: 517.36 g/mol
• Exact Mass: 516.09
• IUPAC Name: N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide
• SMILES: O=C(Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O)NCCc1c(F)cccc1Cl
• InChI: InChI=1S/C25H20Cl2F2N4O2/c26-18-10-8-16(9-11-18)24-31-33(25(35)32(24)14-17-4-1-2-6-21(17)28)15-23(34)30-13-12-19-20(27)5-3-7-22(19)29/h1-11H,12-15H2,(H,30,34)
• InChIKey: XWXLUPUPELEQJV-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 68.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.36
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide?

The IUPAC name of N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide (CID 58011639) is N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide.

What is the SMILES notation for N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide?

The canonical SMILES for N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O)NCCc1c(F)cccc1Cl.

What is the InChIKey of N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide?

The InChIKey is XWXLUPUPELEQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2F2N4O2/c26-18-10-8-16(9-11-18)24-31-33(25(35)32(24)14-17-4-1-2-6-21(17)28)15-23(34)30-13-12-19-20(27)5-3-7-22(19)29/h1-11H,12-15H2,(H,30,34).

What are the key properties of N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide?

N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide has a molecular weight of 517.36 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-chloro-6-fluorophenyl)ethyl]-2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetamide is sourced from PubChem (CID 58011639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).