3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide

C22H23F5N2O2S — CID 87460673

IUPAC3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide
SMILESCSCC(C)(C)c1cccc(C(=O)Nc2ccc(C(F)(F)C(F)(F)F)cc2C)c1C(N)=O
InChIInChI=1S/C22H23F5N2O2S/c1-12-10-13(21(23,24)22(25,26)27)8-9-16(12)29-19(31)14-6-5-7-15(17(14)18(28)30)20(2,3)11-32-4/h5-10H,11H2,1-4H3,(H2,28,30)(H,29,31)
InChIKeyGEUALSLKXJBPTB-UHFFFAOYSA-N
MW474.50 g/mol
LogP5.64
Rot. Bonds7

About 3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide

3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide (PubChem CID 87460673) has the molecular formula C22H23F5N2O2S and a molecular weight of 474.50 g/mol. Its IUPAC name is 3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide
PubChem CID87460673
Molecular FormulaC22H23F5N2O2S
Molecular Weight474.50 g/mol
Exact Mass474.14
IUPAC Name3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide
SMILESCSCC(C)(C)c1cccc(C(=O)Nc2ccc(C(F)(F)C(F)(F)F)cc2C)c1C(N)=O
InChIInChI=1S/C22H23F5N2O2S/c1-12-10-13(21(23,24)22(25,26)27)8-9-16(12)29-19(31)14-6-5-7-15(17(14)18(28)30)20(2,3)11-32-4/h5-10H,11H2,1-4H3,(H2,28,30)(H,29,31)
InChIKeyGEUALSLKXJBPTB-UHFFFAOYSA-N
XLogP5.64
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide 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

1-N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(2-methyl-1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
CID 141271628
N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-[hydroxy-[(2-methyl-1-methylsulfanylpropan-2-yl)amino]methyl]-3-iodobenzamide
CID 163591034
1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(2-methylsulfanylphenyl)benzene-1,2-dicarboxamide
CID 139940791
3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethyl)phenyl]tetrazol-1-yl]methyl]phenyl]benzene-1,2-dicarboxamide
CID 10055687
1-N-[4-(1,1,1,3,3,3-hexafluoropropan-2-yl)-2-methylphenyl]-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)benzene-1,2-dicarboxamide
CID 10118142
2-N-(2-cyanopropan-2-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-methylbenzene-1,2-dicarboxamide
CID 123889396
3-iodo-2-N-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenyl]benzene-1,2-dicarboxamide
CID 59210411
1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-3-(methylideneamino)-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
CID 143534802
tert-butyl N-[3-[[2-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-6-iodobenzoyl]amino]propyl]carbamate
CID 12054405
3-(2,5-dichloropyrrol-1-yl)-1-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide
CID 10121416
1-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-3-nitro-2-N-propan-2-ylbenzene-1,2-dicarboxamide
CID 139981427
N-[3-methyl-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-2-(trifluoromethyl)benzamide
CID 87595403

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide?
The IUPAC name of 3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide (CID 87460673) is 3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide.
What is the SMILES notation for 3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide?
The canonical SMILES for 3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide is CSCC(C)(C)c1cccc(C(=O)Nc2ccc(C(F)(F)C(F)(F)F)cc2C)c1C(N)=O.
What is the InChIKey of 3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide?
The InChIKey is GEUALSLKXJBPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N2O2S/c1-12-10-13(21(23,24)22(25,26)27)8-9-16(12)29-19(31)14-6-5-7-15(17(14)18(28)30)20(2,3)11-32-4/h5-10H,11H2,1-4H3,(H2,28,30)(H,29,31).
What are the key properties of 3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide?
3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide has a molecular weight of 474.50 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1-methylsulfanylpropan-2-yl)-1-N-[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 87460673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).