4-methyl-3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide

C21H21F3N4O2S — CID 55785219

IUPAC4-methyl-3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCSCc1nc2ccccc2n1CC(=O)Nc1cc(C(=O)NCC(F)(F)F)ccc1C
InChIInChI=1S/C21H21F3N4O2S/c1-13-7-8-14(20(30)25-12-21(22,23)24)9-16(13)27-19(29)10-28-17-6-4-3-5-15(17)26-18(28)11-31-2/h3-9H,10-12H2,1-2H3,(H,25,30)(H,27,29)
InChIKeyTUHAYLDFSJNHIA-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.14
Rot. Bonds7

About 4-methyl-3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide

4-methyl-3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 55785219) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is 4-methyl-3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-methyl-3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID55785219
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name4-methyl-3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCSCc1nc2ccccc2n1CC(=O)Nc1cc(C(=O)NCC(F)(F)F)ccc1C
InChIInChI=1S/C21H21F3N4O2S/c1-13-7-8-14(20(30)25-12-21(22,23)24)9-16(13)27-19(29)10-28-17-6-4-3-5-15(17)26-18(28)11-31-2/h3-9H,10-12H2,1-2H3,(H,25,30)(H,27,29)
InChIKeyTUHAYLDFSJNHIA-UHFFFAOYSA-N
XLogP4.14
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methyl-3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-3-[[2-(2-ethylbenzimidazol-1-yl)acetyl]amino]-4-methylbenzamide
CID 55782666
N-(2-methyl-5-nitrophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 37347553
N-(2-chloro-4-methylphenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 18097747
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 24514121
N-[5-(dimethylsulfamoyl)-2,3-dimethylphenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 24514218
N,N-diethyl-4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]benzamide
CID 17467311
3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid
CID 119140155
N,N-dimethyl-3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]benzamide
CID 33366215
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 51254966
methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate
CID 55806037
N-(4-anilinophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55457213
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 26721864

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-methyl-3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide (CID 55785219) is 4-methyl-3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-methyl-3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-methyl-3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is CSCc1nc2ccccc2n1CC(=O)Nc1cc(C(=O)NCC(F)(F)F)ccc1C.
What is the InChIKey of 4-methyl-3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is TUHAYLDFSJNHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S/c1-13-7-8-14(20(30)25-12-21(22,23)24)9-16(13)27-19(29)10-28-17-6-4-3-5-15(17)26-18(28)11-31-2/h3-9H,10-12H2,1-2H3,(H,25,30)(H,27,29).
What are the key properties of 4-methyl-3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide?
4-methyl-3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 450.49 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 55785219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).