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

C23H17F4N3O2S — CID 3330912

IUPAC2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C23H17F4N3O2S/c1-2-32-17-9-7-16(8-10-17)29-21(31)13-33-22-18(12-28)19(23(25,26)27)11-20(30-22)14-3-5-15(24)6-4-14/h3-11H,2,13H2,1H3,(H,29,31)
InChIKeyQKRCYNFKJWLIMU-UHFFFAOYSA-N
MW475.47 g/mol
LogP5.91
Rot. Bonds7

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

2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (PubChem CID 3330912) has the molecular formula C23H17F4N3O2S and a molecular weight of 475.47 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
PubChem CID3330912
Molecular FormulaC23H17F4N3O2S
Molecular Weight475.47 g/mol
Exact Mass475.10
IUPAC Name2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C23H17F4N3O2S/c1-2-32-17-9-7-16(8-10-17)29-21(31)13-33-22-18(12-28)19(23(25,26)27)11-20(30-22)14-3-5-15(24)6-4-14/h3-11H,2,13H2,1H3,(H,29,31)
InChIKeyQKRCYNFKJWLIMU-UHFFFAOYSA-N
XLogP5.91
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.47
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-((3-Cyano-6-(2-thienyl)-4-(tri-F-ME)-2-pyridinyl)thio)-N-(4-meo-PH)acetamide
CID 1115820
2-{[3-cyano-4-(4-methoxyphenyl)-6-phenylpyridin-2-yl]sulfanyl}-N,N-diethylacetamide
CID 1239697
Phenyl {[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]thio}acetate
CID 755826
2-((3-Cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl)sulfanyl)-N-(3-methylphenyl)acetamide
CID 3725176
2-[(3-cyano-6-ethyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 644695
2-[(3-cyano-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 645967
N-(4-methoxyphenyl)-3-(2-quinolinylthio)propanamide
CID 890011
2-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 1005047
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
2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1050215
2-{[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 1051489

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)acetamide (CID 3330912) is 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)cc1.
What is the InChIKey of 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is QKRCYNFKJWLIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N3O2S/c1-2-32-17-9-7-16(8-10-17)29-21(31)13-33-22-18(12-28)19(23(25,26)27)11-20(30-22)14-3-5-15(24)6-4-14/h3-11H,2,13H2,1H3,(H,29,31).
What are the key properties of 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)acetamide?
2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 475.47 g/mol, XLogP of 5.91, 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-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 3330912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).