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

C22H16F3N3OS — CID 3288231

IUPAC2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide
SMILESCc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3)n2)cc1
InChIInChI=1S/C22H16F3N3OS/c1-14-7-9-15(10-8-14)19-11-18(22(23,24)25)17(12-26)21(28-19)30-13-20(29)27-16-5-3-2-4-6-16/h2-11H,13H2,1H3,(H,27,29)
InChIKeyDHLIXXMVTHHQKG-UHFFFAOYSA-N
MW427.45 g/mol
LogP5.68
Rot. Bonds5

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

2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide (PubChem CID 3288231) has the molecular formula C22H16F3N3OS and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide
PubChem CID3288231
Molecular FormulaC22H16F3N3OS
Molecular Weight427.45 g/mol
Exact Mass427.10
IUPAC Name2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide
SMILESCc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3)n2)cc1
InChIInChI=1S/C22H16F3N3OS/c1-14-7-9-15(10-8-14)19-11-18(22(23,24)25)17(12-26)21(28-19)30-13-20(29)27-16-5-3-2-4-6-16/h2-11H,13H2,1H3,(H,27,29)
InChIKeyDHLIXXMVTHHQKG-UHFFFAOYSA-N
XLogP5.68
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 55.68
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-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide (CID 3288231) is 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide is Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3)n2)cc1.
What is the InChIKey of 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide?
The InChIKey is DHLIXXMVTHHQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3OS/c1-14-7-9-15(10-8-14)19-11-18(22(23,24)25)17(12-26)21(28-19)30-13-20(29)27-16-5-3-2-4-6-16/h2-11H,13H2,1H3,(H,27,29).
What are the key properties of 2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide?
2-[[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide has a molecular weight of 427.45 g/mol, XLogP of 5.68, 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-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 3288231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).