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

C27H22Cl2F3N5O2S — CID 44912126

IUPAC2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H22Cl2F3N5O2S/c1-15-6-7-16(2)22(10-15)34-24(38)14-40-26-36-35-23(13-33-25(39)20-9-8-18(28)12-21(20)29)37(26)19-5-3-4-17(11-19)27(30,31)32/h3-12H,13-14H2,1-2H3,(H,33,39)(H,34,38)
InChIKeyRJSSPCXTOOWYDN-UHFFFAOYSA-N
MW608.47 g/mol
LogP6.87
Rot. Bonds8

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

2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 44912126) has the molecular formula C27H22Cl2F3N5O2S and a molecular weight of 608.47 g/mol. Its IUPAC name is 2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID44912126
Molecular FormulaC27H22Cl2F3N5O2S
Molecular Weight608.47 g/mol
Exact Mass607.08
IUPAC Name2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C27H22Cl2F3N5O2S/c1-15-6-7-16(2)22(10-15)34-24(38)14-40-26-36-35-23(13-33-25(39)20-9-8-18(28)12-21(20)29)37(26)19-5-3-4-17(11-19)27(30,31)32/h3-12H,13-14H2,1-2H3,(H,33,39)(H,34,38)
InChIKeyRJSSPCXTOOWYDN-UHFFFAOYSA-N
XLogP6.87
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.47
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912084
2,4-dichloro-N-[[5-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910960
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
2,5-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910965
2,4-dichloro-N-[[5-phenacylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914028
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43948113
N-[[4-(3,4-dichlorophenyl)-5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44911548
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44912274
N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 20865110
N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912007
2,5-dichloro-N-[[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910990
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

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide (CID 44912126) is 2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide is Cc1ccc(C)c(NC(=O)CSc2nnc(CNC(=O)c3ccc(Cl)cc3Cl)n2-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is RJSSPCXTOOWYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2F3N5O2S/c1-15-6-7-16(2)22(10-15)34-24(38)14-40-26-36-35-23(13-33-25(39)20-9-8-18(28)12-21(20)29)37(26)19-5-3-4-17(11-19)27(30,31)32/h3-12H,13-14H2,1-2H3,(H,33,39)(H,34,38).
What are the key properties of 2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?
2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 608.47 g/mol, XLogP of 6.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 44912126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).