4-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)butanamide

C19H18F3N3O2S — CID 16957371

IUPAC4-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)butanamide
SMILESCOc1cccc(NC(=O)CCCSc2nc(C)cc(C(F)(F)F)c2C#N)c1
InChIInChI=1S/C19H18F3N3O2S/c1-12-9-16(19(20,21)22)15(11-23)18(24-12)28-8-4-7-17(26)25-13-5-3-6-14(10-13)27-2/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,25,26)
InChIKeyQGWPJTGLIAOONL-UHFFFAOYSA-N
MW409.43 g/mol
LogP4.80
Rot. Bonds7

About 4-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)butanamide

4-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)butanamide (PubChem CID 16957371) has the molecular formula C19H18F3N3O2S and a molecular weight of 409.43 g/mol. Its IUPAC name is 4-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)butanamide.

Molecular Properties

Compound Name4-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)butanamide
PubChem CID16957371
Molecular FormulaC19H18F3N3O2S
Molecular Weight409.43 g/mol
Exact Mass409.11
IUPAC Name4-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)butanamide
SMILESCOc1cccc(NC(=O)CCCSc2nc(C)cc(C(F)(F)F)c2C#N)c1
InChIInChI=1S/C19H18F3N3O2S/c1-12-9-16(19(20,21)22)15(11-23)18(24-12)28-8-4-7-17(26)25-13-5-3-6-14(10-13)27-2/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,25,26)
InChIKeyQGWPJTGLIAOONL-UHFFFAOYSA-N
XLogP4.80
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)butanamide 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-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 46812431
2-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 16957372
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 33227599
N-(3-acetylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 1230595
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 55481697
3-[(3-cyano-6-propan-2-yl-2-pyridinyl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 23746060
2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4184429
3-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 23804269
(2R)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 40552281
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 55402738
2-[[3-cyano-6-(3-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 3154968
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 55423316

Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)butanamide?
The IUPAC name of 4-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)butanamide (CID 16957371) is 4-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)butanamide.
What is the SMILES notation for 4-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)butanamide?
The canonical SMILES for 4-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)butanamide is COc1cccc(NC(=O)CCCSc2nc(C)cc(C(F)(F)F)c2C#N)c1.
What is the InChIKey of 4-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)butanamide?
The InChIKey is QGWPJTGLIAOONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S/c1-12-9-16(19(20,21)22)15(11-23)18(24-12)28-8-4-7-17(26)25-13-5-3-6-14(10-13)27-2/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,25,26).
What are the key properties of 4-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)butanamide?
4-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)butanamide has a molecular weight of 409.43 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-methoxyphenyl)butanamide is sourced from PubChem (CID 16957371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).