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

C27H23ClF4N4O3 — CID 58012032

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

2-[3-(4-chloro-2-methoxyphenyl)-4-[(3-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide (PubChem CID 58012032) has the molecular formula C27H23ClF4N4O3 and a molecular weight of 562.95 g/mol. Its IUPAC name is 2-[3-(4-chloro-2-methoxyphenyl)-4-[(3-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-methoxyphenyl)-4-[(3-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
• PubChem CID: 58012032
• Molecular Formula: C27H23ClF4N4O3
• Molecular Weight: 562.95 g/mol
• Exact Mass: 562.14
• IUPAC Name: 2-[3-(4-chloro-2-methoxyphenyl)-4-[(3-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
• SMILES: COc1cc(Cl)ccc1-c1nn(CC(=O)NCCc2ccccc2C(F)(F)F)c(=O)n1Cc1cccc(F)c1
• InChI: InChI=1S/C27H23ClF4N4O3/c1-39-23-14-19(28)9-10-21(23)25-34-36(26(38)35(25)15-17-5-4-7-20(29)13-17)16-24(37)33-12-11-18-6-2-3-8-22(18)27(30,31)32/h2-10,13-14H,11-12,15-16H2,1H3,(H,33,37)
• InChIKey: QVIIPLUZMBTCFG-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.95
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-2-methoxyphenyl)-4-[(3-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-methoxyphenyl)-4-[(3-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide (CID 58012032) is 2-[3-(4-chloro-2-methoxyphenyl)-4-[(3-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-methoxyphenyl)-4-[(3-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-methoxyphenyl)-4-[(3-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide is COc1cc(Cl)ccc1-c1nn(CC(=O)NCCc2ccccc2C(F)(F)F)c(=O)n1Cc1cccc(F)c1.

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

The InChIKey is QVIIPLUZMBTCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF4N4O3/c1-39-23-14-19(28)9-10-21(23)25-34-36(26(38)35(25)15-17-5-4-7-20(29)13-17)16-24(37)33-12-11-18-6-2-3-8-22(18)27(30,31)32/h2-10,13-14H,11-12,15-16H2,1H3,(H,33,37).

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

2-[3-(4-chloro-2-methoxyphenyl)-4-[(3-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide has a molecular weight of 562.95 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chloro-2-methoxyphenyl)-4-[(3-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]-N-[2-[2-(trifluoromethyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 58012032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).