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

C17H14F3N3O2S — CID 5055036

IUPAC2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc(C(F)(F)F)cc(C)c1C#N
InChIInChI=1S/C17H14F3N3O2S/c1-10-7-14(17(18,19)20)23-16(11(10)8-21)26-9-15(24)22-12-5-3-4-6-13(12)25-2/h3-7H,9H2,1-2H3,(H,22,24)
InChIKeyTVTRFAOTWUAUAH-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.02
Rot. Bonds5

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

2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 5055036) has the molecular formula C17H14F3N3O2S and a molecular weight of 381.38 g/mol. Its IUPAC name is 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID5055036
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.38 g/mol
Exact Mass381.08
IUPAC Name2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc(C(F)(F)F)cc(C)c1C#N
InChIInChI=1S/C17H14F3N3O2S/c1-10-7-14(17(18,19)20)23-16(11(10)8-21)26-9-15(24)22-12-5-3-4-6-13(12)25-2/h3-7H,9H2,1-2H3,(H,22,24)
InChIKeyTVTRFAOTWUAUAH-UHFFFAOYSA-N
XLogP4.02
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-amino-3,5-dicyano-2-pyridinyl)sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3116123
2-((3-Cyano-6-(2-thienyl)-4-(tri-F-ME)-2-pyridinyl)thio)-N-(4-meo-PH)acetamide
CID 1115820
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
2-{[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 1023309
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
2-[(4-cyano-1-methyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1541053
2-{[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-N-phenylacetamide
CID 3408184
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 17566159
2-[(4-Methoxyphenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 975730
2-[(6-amino-3,5-dicyanopyridin-2-yl)thio]-N-(2-ethoxyphenyl)acetamide
CID 2868371

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 5055036) is 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nc(C(F)(F)F)cc(C)c1C#N.
What is the InChIKey of 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is TVTRFAOTWUAUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S/c1-10-7-14(17(18,19)20)23-16(11(10)8-21)26-9-15(24)22-12-5-3-4-6-13(12)25-2/h3-7H,9H2,1-2H3,(H,22,24).
What are the key properties of 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 381.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 5055036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).