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

C16H12F3N3OS — CID 1243373

IUPAC2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2ccccc2)n1
InChIInChI=1S/C16H12F3N3OS/c1-10-7-13(16(17,18)19)12(8-20)15(21-10)24-9-14(23)22-11-5-3-2-4-6-11/h2-7H,9H2,1H3,(H,22,23)
InChIKeyXSLUVVQQOBJLET-UHFFFAOYSA-N
MW351.35 g/mol
LogP4.01
Rot. Bonds4

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

2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide (PubChem CID 1243373) has the molecular formula C16H12F3N3OS and a molecular weight of 351.35 g/mol. Its IUPAC name is 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide
PubChem CID1243373
Molecular FormulaC16H12F3N3OS
Molecular Weight351.35 g/mol
Exact Mass351.07
IUPAC Name2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2ccccc2)n1
InChIInChI=1S/C16H12F3N3OS/c1-10-7-13(16(17,18)19)12(8-20)15(21-10)24-9-14(23)22-11-5-3-2-4-6-11/h2-7H,9H2,1H3,(H,22,23)
InChIKeyXSLUVVQQOBJLET-UHFFFAOYSA-N
XLogP4.01
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide (CID 1243373) is 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide is Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2ccccc2)n1.
What is the InChIKey of 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide?
The InChIKey is XSLUVVQQOBJLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3OS/c1-10-7-13(16(17,18)19)12(8-20)15(21-10)24-9-14(23)22-11-5-3-2-4-6-11/h2-7H,9H2,1H3,(H,22,23).
What are the key properties of 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide?
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide has a molecular weight of 351.35 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 1243373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).