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

C28H26F3N5O3S — CID 44911898

IUPACN-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H26F3N5O3S/c1-17-4-13-23(18(2)14-17)33-25(37)16-40-27-35-34-24(15-32-26(38)19-5-11-22(39-3)12-6-19)36(27)21-9-7-20(8-10-21)28(29,30)31/h4-14H,15-16H2,1-3H3,(H,32,38)(H,33,37)
InChIKeyCTMZQYMQIWUXSQ-UHFFFAOYSA-N
MW569.61 g/mol
LogP5.57
Rot. Bonds9

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

N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 44911898) has the molecular formula C28H26F3N5O3S and a molecular weight of 569.61 g/mol. Its IUPAC name is N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
PubChem CID44911898
Molecular FormulaC28H26F3N5O3S
Molecular Weight569.61 g/mol
Exact Mass569.17
IUPAC NameN-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H26F3N5O3S/c1-17-4-13-23(18(2)14-17)33-25(37)16-40-27-35-34-24(15-32-26(38)19-5-11-22(39-3)12-6-19)36(27)21-9-7-20(8-10-21)28(29,30)31/h4-14H,15-16H2,1-3H3,(H,32,38)(H,33,37)
InChIKeyCTMZQYMQIWUXSQ-UHFFFAOYSA-N
XLogP5.57
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.61
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44911893
N-[[5-(2-chloroprop-2-enylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 26333447
4-methoxy-N-[[5-propan-2-ylsulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 3398347
N-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1131998
N-[[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827446
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 5048756
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-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,5-dimethoxybenzamide
CID 44911346
4-methoxy-N-[[5-[2-oxo-2-(thiophen-2-ylamino)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44911971
N-[[4-(2-chlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44911874
4-butoxy-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912664
N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 40826812

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 44911898) is N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(C)cc3C)n2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The InChIKey is CTMZQYMQIWUXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3S/c1-17-4-13-23(18(2)14-17)33-25(37)16-40-27-35-34-24(15-32-26(38)19-5-11-22(39-3)12-6-19)36(27)21-9-7-20(8-10-21)28(29,30)31/h4-14H,15-16H2,1-3H3,(H,32,38)(H,33,37).
What are the key properties of N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 569.61 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 44911898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).