4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide

C19H20F3NO3S — CID 46234337

IUPAC4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide
SMILESCN(Cc1ccccc1OC(F)(F)F)C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C19H20F3NO3S/c1-23(13-14-5-2-3-6-17(14)26-19(20,21)22)18(25)7-4-12-27-16-10-8-15(24)9-11-16/h2-3,5-6,8-11,24H,4,7,12-13H2,1H3
InChIKeyBBGWMDVSYLOFFB-UHFFFAOYSA-N
MW399.43 g/mol
LogP4.82
Rot. Bonds8

About 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide

4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide (PubChem CID 46234337) has the molecular formula C19H20F3NO3S and a molecular weight of 399.43 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide
PubChem CID46234337
Molecular FormulaC19H20F3NO3S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC Name4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide
SMILESCN(Cc1ccccc1OC(F)(F)F)C(=O)CCCSc1ccc(O)cc1
InChIInChI=1S/C19H20F3NO3S/c1-23(13-14-5-2-3-6-17(14)26-19(20,21)22)18(25)7-4-12-27-16-10-8-15(24)9-11-16/h2-3,5-6,8-11,24H,4,7,12-13H2,1H3
InChIKeyBBGWMDVSYLOFFB-UHFFFAOYSA-N
XLogP4.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide?
The IUPAC name of 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide (CID 46234337) is 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide.
What is the SMILES notation for 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide?
The canonical SMILES for 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide is CN(Cc1ccccc1OC(F)(F)F)C(=O)CCCSc1ccc(O)cc1.
What is the InChIKey of 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide?
The InChIKey is BBGWMDVSYLOFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO3S/c1-23(13-14-5-2-3-6-17(14)26-19(20,21)22)18(25)7-4-12-27-16-10-8-15(24)9-11-16/h2-3,5-6,8-11,24H,4,7,12-13H2,1H3.
What are the key properties of 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide?
4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide has a molecular weight of 399.43 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide is sourced from PubChem (CID 46234337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).