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

C18H16F3N3O3S — CID 2745236

IUPAC2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOC(OC)c1ccc(C#N)c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H16F3N3O3S/c1-26-17(27-2)14-8-3-11(9-22)16(24-14)28-10-15(25)23-13-6-4-12(5-7-13)18(19,20)21/h3-8,17H,10H2,1-2H3,(H,23,25)
InChIKeySEZZSVHPUQLTGN-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.99
Rot. Bonds7

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

2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 2745236) has the molecular formula C18H16F3N3O3S and a molecular weight of 411.41 g/mol. Its IUPAC name is 2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID2745236
Molecular FormulaC18H16F3N3O3S
Molecular Weight411.41 g/mol
Exact Mass411.09
IUPAC Name2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESCOC(OC)c1ccc(C#N)c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H16F3N3O3S/c1-26-17(27-2)14-8-3-11(9-22)16(24-14)28-10-15(25)23-13-6-4-12(5-7-13)18(19,20)21/h3-8,17H,10H2,1-2H3,(H,23,25)
InChIKeySEZZSVHPUQLTGN-UHFFFAOYSA-N
XLogP3.99
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(Benzylthio)-6-(dimethoxymethyl)nicotinonitrile
CID 2745217
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-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 2234099
6-(Dimethoxymethyl)-2-[(4-methylbenzyl)thio]nicotinonitrile
CID 2745214
2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}-N-(3,4-dimethylphenyl)acetamide
CID 659618
2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide
CID 999187
6-(Dimethoxymethyl)-2-(methylthio)nicotinonitrile
CID 2745215
2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}-N-(4-ethylphenyl)acetamide
CID 5302651
2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1262086
2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}-N-(2,3,4-trifluorophenyl)acetamide
CID 1210925
N-(2-{[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}ethyl)-N,N-dimethyl-2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethanaminium
CID 4329129

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 2745236) is 2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is COC(OC)c1ccc(C#N)c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is SEZZSVHPUQLTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3S/c1-26-17(27-2)14-8-3-11(9-22)16(24-14)28-10-15(25)23-13-6-4-12(5-7-13)18(19,20)21/h3-8,17H,10H2,1-2H3,(H,23,25).
What are the key properties of 2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 411.41 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(dimethoxymethyl)-2-pyridinyl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 2745236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).