2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide

C28H25ClF3N5O3S — CID 44911648

About 2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide

2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide (PubChem CID 44911648) has the molecular formula C28H25ClF3N5O3S and a molecular weight of 604.05 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide
• PubChem CID: 44911648
• Molecular Formula: C28H25ClF3N5O3S
• Molecular Weight: 604.05 g/mol
• Exact Mass: 603.13
• IUPAC Name: 2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide
• SMILES: Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)n2-c2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C28H25ClF3N5O3S/c1-17-6-7-18(2)23(12-17)34-26(39)16-41-27-36-35-24(37(27)21-5-3-4-19(13-21)28(30,31)32)14-33-25(38)15-40-22-10-8-20(29)9-11-22/h3-13H,14-16H2,1-2H3,(H,33,38)(H,34,39)
• InChIKey: FWGYKWZXFKDFEL-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.05
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide (CID 44911648) is 2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide?

The canonical SMILES for 2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide is Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)n2-c2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of 2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide?

The InChIKey is FWGYKWZXFKDFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N5O3S/c1-17-6-7-18(2)23(12-17)34-26(39)16-41-27-36-35-24(37(27)21-5-3-4-19(13-21)28(30,31)32)14-33-25(38)15-40-22-10-8-20(29)9-11-22/h3-13H,14-16H2,1-2H3,(H,33,38)(H,34,39).

What are the key properties of 2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide?

2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide has a molecular weight of 604.05 g/mol, XLogP of 5.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide is sourced from PubChem (CID 44911648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).