N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide

C26H21F4N5O3S — CID 44912370

IUPACN-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H21F4N5O3S/c27-18-9-11-19(12-10-18)32-24(37)16-39-25-34-33-22(14-31-23(36)15-38-21-7-2-1-3-8-21)35(25)20-6-4-5-17(13-20)26(28,29)30/h1-13H,14-16H2,(H,31,36)(H,32,37)
InChIKeyIUNLYFKHVRNSFR-UHFFFAOYSA-N
MW559.55 g/mol
LogP4.85
Rot. Bonds10

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

N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide (PubChem CID 44912370) has the molecular formula C26H21F4N5O3S and a molecular weight of 559.55 g/mol. Its IUPAC name is N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
PubChem CID44912370
Molecular FormulaC26H21F4N5O3S
Molecular Weight559.55 g/mol
Exact Mass559.13
IUPAC NameN-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)NCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H21F4N5O3S/c27-18-9-11-19(12-10-18)32-24(37)16-39-25-34-33-22(14-31-23(36)15-38-21-7-2-1-3-8-21)35(25)20-6-4-5-17(13-20)26(28,29)30/h1-13H,14-16H2,(H,31,36)(H,32,37)
InChIKeyIUNLYFKHVRNSFR-UHFFFAOYSA-N
XLogP4.85
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.55
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 23961746
2-methoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912050
2-(4-chlorophenoxy)-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide
CID 44911656
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
4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912076
N-[[4-(3-chlorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide
CID 40827006
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43948235
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
2-(2,4-dichlorophenoxy)-N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]acetamide
CID 44911704
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 4150332
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 40998880
N-[[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44911130

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?
The IUPAC name of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide (CID 44912370) is N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?
The canonical SMILES for N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide is O=C(COc1ccccc1)NCc1nnc(SCC(=O)Nc2ccc(F)cc2)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?
The InChIKey is IUNLYFKHVRNSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N5O3S/c27-18-9-11-19(12-10-18)32-24(37)16-39-25-34-33-22(14-31-23(36)15-38-21-7-2-1-3-8-21)35(25)20-6-4-5-17(13-20)26(28,29)30/h1-13H,14-16H2,(H,31,36)(H,32,37).
What are the key properties of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide?
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide has a molecular weight of 559.55 g/mol, XLogP of 4.85, 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-fluoroanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-phenoxyacetamide is sourced from PubChem (CID 44912370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).