2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide

C23H18F3N3O2S — CID 1051489

IUPAC2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C23H18F3N3O2S/c1-14-3-5-15(6-4-14)20-11-19(23(24,25)26)18(12-27)22(29-20)32-13-21(30)28-16-7-9-17(31-2)10-8-16/h3-11H,13H2,1-2H3,(H,28,30)
InChIKeyGLNJUZAIPKMZOH-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.69
Rot. Bonds6

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

2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 1051489) has the molecular formula C23H18F3N3O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
PubChem CID1051489
Molecular FormulaC23H18F3N3O2S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Name2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C23H18F3N3O2S/c1-14-3-5-15(6-4-14)20-11-19(23(24,25)26)18(12-27)22(29-20)32-13-21(30)28-16-7-9-17(31-2)10-8-16/h3-11H,13H2,1-2H3,(H,28,30)
InChIKeyGLNJUZAIPKMZOH-UHFFFAOYSA-N
XLogP5.69
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide 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 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 1051489) is 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)c2C#N)cc1.
What is the InChIKey of 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is GLNJUZAIPKMZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S/c1-14-3-5-15(6-4-14)20-11-19(23(24,25)26)18(12-27)22(29-20)32-13-21(30)28-16-7-9-17(31-2)10-8-16/h3-11H,13H2,1-2H3,(H,28,30).
What are the key properties of 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide?
2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 457.48 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1051489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).