N-(2,6-dimethylphenyl)-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbutanamide

C21H23F3N2O3S — CID 31090338

IUPACN-(2,6-dimethylphenyl)-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbutanamide
SMILESCc1cccc(C)c1NC(=O)CCCSCC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H23F3N2O3S/c1-14-5-3-6-15(2)20(14)26-18(27)7-4-12-30-13-19(28)25-16-8-10-17(11-9-16)29-21(22,23)24/h3,5-6,8-11H,4,7,12-13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyGEDKEEKBCLCYJU-UHFFFAOYSA-N
MW440.49 g/mol
LogP5.29
Rot. Bonds9

About N-(2,6-dimethylphenyl)-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbutanamide

N-(2,6-dimethylphenyl)-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbutanamide (PubChem CID 31090338) has the molecular formula C21H23F3N2O3S and a molecular weight of 440.49 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbutanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbutanamide
PubChem CID31090338
Molecular FormulaC21H23F3N2O3S
Molecular Weight440.49 g/mol
Exact Mass440.14
IUPAC NameN-(2,6-dimethylphenyl)-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbutanamide
SMILESCc1cccc(C)c1NC(=O)CCCSCC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H23F3N2O3S/c1-14-5-3-6-15(2)20(14)26-18(27)7-4-12-30-13-19(28)25-16-8-10-17(11-9-16)29-21(22,23)24/h3,5-6,8-11H,4,7,12-13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyGEDKEEKBCLCYJU-UHFFFAOYSA-N
XLogP5.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.49
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2,6-dimethylphenyl)-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbutanamide 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

2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2699943
2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid
CID 44784956
3-[[2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetyl]amino]-N-methylbenzamide
CID 18289045
5-hydroxy-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 79198633
2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 967041
4-amino-N-[4-(trifluoromethoxy)phenyl]butanamide;hydrochloride
CID 119262786
5-amino-N-[4-(trifluoromethoxy)phenyl]hexanamide
CID 82848288
N-(2,6-dimethylphenyl)-2-[2-(4-methoxyphenoxy)ethylsulfanyl]acetamide
CID 31089301
N-[4-oxo-4-[4-(trifluoromethoxy)anilino]butyl]benzamide
CID 39753699
2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 38957471
2-[3-(4-methylphenoxy)propylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7731597
3-(2-fluorophenyl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 16567888

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbutanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbutanamide (CID 31090338) is N-(2,6-dimethylphenyl)-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbutanamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbutanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbutanamide is Cc1cccc(C)c1NC(=O)CCCSCC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbutanamide?
The InChIKey is GEDKEEKBCLCYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3S/c1-14-5-3-6-15(2)20(14)26-18(27)7-4-12-30-13-19(28)25-16-8-10-17(11-9-16)29-21(22,23)24/h3,5-6,8-11H,4,7,12-13H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of N-(2,6-dimethylphenyl)-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbutanamide?
N-(2,6-dimethylphenyl)-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbutanamide has a molecular weight of 440.49 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbutanamide is sourced from PubChem (CID 31090338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).