5-bromo-2-chloro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide

C26H20BrClF3N5O3S — CID 44913063

About 5-bromo-2-chloro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide

5-bromo-2-chloro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 44913063) has the molecular formula C26H20BrClF3N5O3S and a molecular weight of 654.90 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-chloro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 44913063
• Molecular Formula: C26H20BrClF3N5O3S
• Molecular Weight: 654.90 g/mol
• Exact Mass: 653.01
• IUPAC Name: 5-bromo-2-chloro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cc(Br)ccc3Cl)n2-c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C26H20BrClF3N5O3S/c1-39-19-8-6-17(7-9-19)33-23(37)14-40-25-35-34-22(13-32-24(38)20-12-16(27)5-10-21(20)28)36(25)18-4-2-3-15(11-18)26(29,30)31/h2-12H,13-14H2,1H3,(H,32,38)(H,33,37)
• InChIKey: GOMRPEVMAXHBEW-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.90
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-bromo-2-chloro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide (CID 44913063) is 5-bromo-2-chloro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide.

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

The canonical SMILES for 5-bromo-2-chloro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3cc(Br)ccc3Cl)n2-c2cccc(C(F)(F)F)c2)cc1.

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

The InChIKey is GOMRPEVMAXHBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrClF3N5O3S/c1-39-19-8-6-17(7-9-19)33-23(37)14-40-25-35-34-22(13-32-24(38)20-12-16(27)5-10-21(20)28)36(25)18-4-2-3-15(11-18)26(29,30)31/h2-12H,13-14H2,1H3,(H,32,38)(H,33,37).

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

5-bromo-2-chloro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 654.90 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-chloro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 44913063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).