2-[3-(4-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide

C27H32ClF3N6O2 — CID 58011663

About 2-[3-(4-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide

2-[3-(4-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide (PubChem CID 58011663) has the molecular formula C27H32ClF3N6O2 and a molecular weight of 565.04 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
• PubChem CID: 58011663
• Molecular Formula: C27H32ClF3N6O2
• Molecular Weight: 565.04 g/mol
• Exact Mass: 564.22
• IUPAC Name: 2-[3-(4-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide
• SMILES: CN1CCN(CCn2c(-c3ccc(Cl)cc3)nn(CC(=O)NC(C)(C)c3cccc(C(F)(F)F)c3)c2=O)CC1
• InChI: InChI=1S/C27H32ClF3N6O2/c1-26(2,20-5-4-6-21(17-20)27(29,30)31)32-23(38)18-37-25(39)36(16-15-35-13-11-34(3)12-14-35)24(33-37)19-7-9-22(28)10-8-19/h4-10,17H,11-16,18H2,1-3H3,(H,32,38)
• InChIKey: CVMYYGQMERJNKS-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 75.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.04
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-(4-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide (CID 58011663) is 2-[3-(4-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-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-(4-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide?

The canonical SMILES for 2-[3-(4-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide is CN1CCN(CCn2c(-c3ccc(Cl)cc3)nn(CC(=O)NC(C)(C)c3cccc(C(F)(F)F)c3)c2=O)CC1.

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

The InChIKey is CVMYYGQMERJNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF3N6O2/c1-26(2,20-5-4-6-21(17-20)27(29,30)31)32-23(38)18-37-25(39)36(16-15-35-13-11-34(3)12-14-35)24(33-37)19-7-9-22(28)10-8-19/h4-10,17H,11-16,18H2,1-3H3,(H,32,38).

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

2-[3-(4-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide has a molecular weight of 565.04 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chlorophenyl)-4-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 58011663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).