N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide

C27H23F4N5O3S — CID 44911130

About N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide

N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide (PubChem CID 44911130) has the molecular formula C27H23F4N5O3S and a molecular weight of 573.57 g/mol. Its IUPAC name is N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 44911130
• Molecular Formula: C27H23F4N5O3S
• Molecular Weight: 573.57 g/mol
• Exact Mass: 573.15
• IUPAC Name: N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
• SMILES: CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3C(F)(F)F)n2-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C27H23F4N5O3S/c1-2-39-20-13-9-18(10-14-20)33-24(37)16-40-26-35-34-23(36(26)19-11-7-17(28)8-12-19)15-32-25(38)21-5-3-4-6-22(21)27(29,30)31/h3-14H,2,15-16H2,1H3,(H,32,38)(H,33,37)
• InChIKey: XWZDBMJDXWKIJP-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.57
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide (CID 44911130) is N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide is CCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3C(F)(F)F)n2-c2ccc(F)cc2)cc1.

What is the InChIKey of N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?

The InChIKey is XWZDBMJDXWKIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O3S/c1-2-39-20-13-9-18(10-14-20)33-24(37)16-40-26-35-34-23(36(26)19-11-7-17(28)8-12-19)15-32-25(38)21-5-3-4-6-22(21)27(29,30)31/h3-14H,2,15-16H2,1H3,(H,32,38)(H,33,37).

What are the key properties of N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?

N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 573.57 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 44911130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).