N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide

C26H20BrClF3N5O3S — CID 44912357

About N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide

N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide (PubChem CID 44912357) has the molecular formula C26H20BrClF3N5O3S and a molecular weight of 654.90 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
• PubChem CID: 44912357
• Molecular Formula: C26H20BrClF3N5O3S
• Molecular Weight: 654.90 g/mol
• Exact Mass: 653.01
• IUPAC Name: N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
• SMILES: O=C(COc1ccccc1)NCc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1-c1ccc(Br)cc1
• InChI: InChI=1S/C26H20BrClF3N5O3S/c27-17-7-9-18(10-8-17)36-22(13-32-23(37)14-39-19-4-2-1-3-5-19)34-35-25(36)40-15-24(38)33-21-12-16(26(29,30)31)6-11-20(21)28/h1-12H,13-15H2,(H,32,37)(H,33,38)
• InChIKey: SXALPKHOTCZSTJ-UHFFFAOYSA-N
• XLogP: 6.13
• 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	654.90
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?

The IUPAC name of N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide (CID 44912357) is N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide.

What is the SMILES notation for N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?

The canonical SMILES for N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide is O=C(COc1ccccc1)NCc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n1-c1ccc(Br)cc1.

What is the InChIKey of N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?

The InChIKey is SXALPKHOTCZSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrClF3N5O3S/c27-17-7-9-18(10-8-17)36-22(13-32-23(37)14-39-19-4-2-1-3-5-19)34-35-25(36)40-15-24(38)33-21-12-16(26(29,30)31)6-11-20(21)28/h1-12H,13-15H2,(H,32,37)(H,33,38).

What are the key properties of N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?

N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide has a molecular weight of 654.90 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-bromophenyl)-5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide is sourced from PubChem (CID 44912357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).