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

C22H15F4N3OS — CID 5078950

IUPAC2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C22H15F4N3OS/c1-13-2-8-16(9-3-13)28-20(30)12-31-21-17(11-27)18(22(24,25)26)10-19(29-21)14-4-6-15(23)7-5-14/h2-10H,12H2,1H3,(H,28,30)
InChIKeyHAOAGNMKVDOQGF-UHFFFAOYSA-N
MW445.44 g/mol
LogP5.82
Rot. Bonds5

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

2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 5078950) has the molecular formula C22H15F4N3OS and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID5078950
Molecular FormulaC22H15F4N3OS
Molecular Weight445.44 g/mol
Exact Mass445.09
IUPAC Name2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C22H15F4N3OS/c1-13-2-8-16(9-3-13)28-20(30)12-31-21-17(11-27)18(22(24,25)26)10-19(29-21)14-4-6-15(23)7-5-14/h2-10H,12H2,1H3,(H,28,30)
InChIKeyHAOAGNMKVDOQGF-UHFFFAOYSA-N
XLogP5.82
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide with MolForge

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Related Compounds

2-((3-Cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl)sulfanyl)-N-phenylacetamide
CID 3288231
2-((3-Cyano-6-(2-thienyl)-4-(tri-F-ME)-2-pyridinyl)thio)-N-(3-ME-PH)acetamide
CID 1035668
N-[3-(acetylamino)phenyl]-2-[(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanyl]acetamide
CID 657970
2-(4-Cyano-1-p-tolyl-5,6,7,8-tetrahydro-isoquinolin-3-ylsulfanyl)-acetamide
CID 929998
Ethyl 2-[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridylthio]acetate
CID 1128972
2-(Ethylsulfanyl)-4,6-diphenylnicotinonitrile
CID 1731287
2-[[2-[3-Cyano-4-(4-fluorophenyl)-6-phenylpyridin-2-yl]sulfanylacetyl]amino]acetic acid
CID 1886771
2-((3-Cyano-4,6-diphenylpyridin-2-yl)thio)acetic acid
CID 753550
2-((3-Cyano-6-(4-F-PH)-4-(trifluoromethyl)-2-pyridinyl)thio)-N-phenylacetamide
CID 3854561
N-(2-Cyanophenyl)-2-((3-cyano-6-(2-thienyl)-4-(trifluoromethyl)-2-pyridinyl)sulfanyl)acetamide
CID 1256497
2-(3-Cyano-6-methyl-4-phenyl-pyridin-2-ylsulfanyl)-acetamide
CID 648486
N-tert-butyl-2-{[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetamide
CID 728675

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 5078950) is 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide is Cc1ccc(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-methylphenyl)acetamide?
The InChIKey is HAOAGNMKVDOQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N3OS/c1-13-2-8-16(9-3-13)28-20(30)12-31-21-17(11-27)18(22(24,25)26)10-19(29-21)14-4-6-15(23)7-5-14/h2-10H,12H2,1H3,(H,28,30).
What are the key properties of 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 445.44 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-methylphenyl)acetamide is sourced from PubChem (CID 5078950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).