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

C23H18F3N3O2S — CID 1023309

IUPAC2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C23H18F3N3O2S/c1-14-3-7-16(8-4-14)28-21(30)13-32-22-18(12-27)19(23(24,25)26)11-20(29-22)15-5-9-17(31-2)10-6-15/h3-11H,13H2,1-2H3,(H,28,30)
InChIKeyBXCISXLHYJJQOI-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.69
Rot. Bonds6

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

2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 1023309) has the molecular formula C23H18F3N3O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID1023309
Molecular FormulaC23H18F3N3O2S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Name2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C23H18F3N3O2S/c1-14-3-7-16(8-4-14)28-21(30)13-32-22-18(12-27)19(23(24,25)26)11-20(29-22)15-5-9-17(31-2)10-6-15/h3-11H,13H2,1-2H3,(H,28,30)
InChIKeyBXCISXLHYJJQOI-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 1023309) is 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide is COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccc(C)cc3)n2)cc1.
What is the InChIKey of 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is BXCISXLHYJJQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S/c1-14-3-7-16(8-4-14)28-21(30)13-32-22-18(12-27)19(23(24,25)26)11-20(29-22)15-5-9-17(31-2)10-6-15/h3-11H,13H2,1-2H3,(H,28,30).
What are the key properties of 2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)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-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 1023309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).