2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C18H16F3N3O2S — CID 999187

IUPAC2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOCc1cc(C)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C18H16F3N3O2S/c1-11-6-12(9-26-2)15(8-22)17(23-11)27-10-16(25)24-14-5-3-4-13(7-14)18(19,20)21/h3-7H,9-10H2,1-2H3,(H,24,25)
InChIKeyACEQVUWUVGOUCT-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.16
Rot. Bonds6

About 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 999187) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID999187
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOCc1cc(C)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c1C#N
InChIInChI=1S/C18H16F3N3O2S/c1-11-6-12(9-26-2)15(8-22)17(23-11)27-10-16(25)24-14-5-3-4-13(7-14)18(19,20)21/h3-7H,9-10H2,1-2H3,(H,24,25)
InChIKeyACEQVUWUVGOUCT-UHFFFAOYSA-N
XLogP4.16
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-((3-Cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl)sulfanyl)-N-(3-methylphenyl)acetamide
CID 3725176
2-(3-Cyano-4-methoxymethyl-6-methyl-pyridin-2-ylsulfanyl)-N-o-tolyl-acetamide
CID 655184
2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}-N-(3-methylphenyl)acetamide
CID 755828
2-{[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-N-(4-methoxyphenyl)acetamide
CID 1051489
4-(Methoxymethyl)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile
CID 2215459
2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 2234099
2-[[3-Cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]ethyl-dimethyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium chloride
CID 16193318
2-[[3-Cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]ethyl-dimethyl-[2-(3-methylanilino)-2-oxoethyl]azanium chloride
CID 16193319
(2-Anilino-2-oxoethyl)-[2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]ethyl]-dimethylazanium chloride
CID 16193320
2-Benzylsulfanyl-4-methoxymethyl-6-methyl-nicotinonitrile
CID 684242
2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]thio}-N-(2,3-dimethylphenyl)acetamide
CID 1804684
2-(4-Fluoro-benzylsulfanyl)-4-methoxymethyl-6-methyl-nicotinonitrile
CID 3141842

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 999187) is 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is COCc1cc(C)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c1C#N.
What is the InChIKey of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ACEQVUWUVGOUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-11-6-12(9-26-2)15(8-22)17(23-11)27-10-16(25)24-14-5-3-4-13(7-14)18(19,20)21/h3-7H,9-10H2,1-2H3,(H,24,25).
What are the key properties of 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 395.41 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 999187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).