2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide

C23H18F3N3O2S — CID 3408184

IUPAC2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide
SMILESCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3)n2)cc1
InChIInChI=1S/C23H18F3N3O2S/c1-2-31-17-10-8-15(9-11-17)20-12-19(23(24,25)26)18(13-27)22(29-20)32-14-21(30)28-16-6-4-3-5-7-16/h3-12H,2,14H2,1H3,(H,28,30)
InChIKeyQPBAORMMCCDUHC-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.77
Rot. Bonds7

About 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide

2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide (PubChem CID 3408184) has the molecular formula C23H18F3N3O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide
PubChem CID3408184
Molecular FormulaC23H18F3N3O2S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Name2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide
SMILESCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3)n2)cc1
InChIInChI=1S/C23H18F3N3O2S/c1-2-31-17-10-8-15(9-11-17)20-12-19(23(24,25)26)18(13-27)22(29-20)32-14-21(30)28-16-6-4-3-5-7-16/h3-12H,2,14H2,1H3,(H,28,30)
InChIKeyQPBAORMMCCDUHC-UHFFFAOYSA-N
XLogP5.77
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide with MolForge

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Related Compounds

2-(3-Cyano-4-(2-methoxyphenyl)-6-phenyl-pyridin-2-yl)sulfanylethanoic acid
CID 1049793
{[3-Cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl}acetic acid
CID 1047171
2-((3-Cyano-6-(2-thienyl)-4-(tri-F-ME)-2-pyridinyl)thio)-N-(4-meo-PH)acetamide
CID 1115820
6-(4-Methoxyphenyl)-2-(methylsulfinyl)-4-phenylnicotinonitrile
CID 697592
2-{[3-cyano-4-(4-methoxyphenyl)-6-phenylpyridin-2-yl]sulfanyl}-N,N-diethylacetamide
CID 1239697
2-{[3-Cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-N-(4-ethoxyphenyl)acetamide
CID 3330912
2-((3-Cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl)sulfanyl)-N-(3-methylphenyl)acetamide
CID 3725176
7-Ethoxy-2-[2-(4-methyl-piperidin-1-yl)-2-oxo-ethylsulfanyl]-quinoline-3-carbonitrile
CID 648869
2-[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-ylpyridin-2-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 1004498
N-benzyl-2-[3-cyano-6-(4-methoxyphenyl)-4-thiophen-2-ylpyridin-2-yl]sulfanylacetamide
CID 1004501
2-{[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 1023309
2-{[3-Cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2-quinolinyl]sulfanyl}acetamide
CID 1049199

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide (CID 3408184) is 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide is CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3)n2)cc1.
What is the InChIKey of 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide?
The InChIKey is QPBAORMMCCDUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O2S/c1-2-31-17-10-8-15(9-11-17)20-12-19(23(24,25)26)18(13-27)22(29-20)32-14-21(30)28-16-6-4-3-5-7-16/h3-12H,2,14H2,1H3,(H,28,30).
What are the key properties of 2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide?
2-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide has a molecular weight of 457.48 g/mol, XLogP of 5.77, 7 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-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 3408184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).