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

C27H23ClF4N4O2 — CID 58011644

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

2-[3-(4-chloro-2-methylphenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide (PubChem CID 58011644) has the molecular formula C27H23ClF4N4O2 and a molecular weight of 546.95 g/mol. Its IUPAC name is 2-[3-(4-chloro-2-methylphenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(4-chloro-2-methylphenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
• PubChem CID: 58011644
• Molecular Formula: C27H23ClF4N4O2
• Molecular Weight: 546.95 g/mol
• Exact Mass: 546.14
• IUPAC Name: 2-[3-(4-chloro-2-methylphenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
• SMILES: Cc1cc(Cl)ccc1-c1nn(CC(=O)NCCc2ccccc2C(F)(F)F)c(=O)n1Cc1ccccc1F
• InChI: InChI=1S/C27H23ClF4N4O2/c1-17-14-20(28)10-11-21(17)25-34-36(26(38)35(25)15-19-7-3-5-9-23(19)29)16-24(37)33-13-12-18-6-2-4-8-22(18)27(30,31)32/h2-11,14H,12-13,15-16H2,1H3,(H,33,37)
• InChIKey: KCTWSQCDKZMFEZ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 68.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.95
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-(4-chloro-2-methylphenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide (CID 58011644) is 2-[3-(4-chloro-2-methylphenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide.

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

The canonical SMILES for 2-[3-(4-chloro-2-methylphenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide is Cc1cc(Cl)ccc1-c1nn(CC(=O)NCCc2ccccc2C(F)(F)F)c(=O)n1Cc1ccccc1F.

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

The InChIKey is KCTWSQCDKZMFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF4N4O2/c1-17-14-20(28)10-11-21(17)25-34-36(26(38)35(25)15-19-7-3-5-9-23(19)29)16-24(37)33-13-12-18-6-2-4-8-22(18)27(30,31)32/h2-11,14H,12-13,15-16H2,1H3,(H,33,37).

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

2-[3-(4-chloro-2-methylphenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide has a molecular weight of 546.95 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chloro-2-methylphenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 58011644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).