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

C21H13F4N3OS — CID 3854561

IUPAC2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(F)cc2)nc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C21H13F4N3OS/c22-14-8-6-13(7-9-14)18-10-17(21(23,24)25)16(11-26)20(28-18)30-12-19(29)27-15-4-2-1-3-5-15/h1-10H,12H2,(H,27,29)
InChIKeyKYBGDEBGMURQMQ-UHFFFAOYSA-N
MW431.41 g/mol
LogP5.51
Rot. Bonds5

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

2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide (PubChem CID 3854561) has the molecular formula C21H13F4N3OS and a molecular weight of 431.41 g/mol. Its IUPAC name is 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide
PubChem CID3854561
Molecular FormulaC21H13F4N3OS
Molecular Weight431.41 g/mol
Exact Mass431.07
IUPAC Name2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(F)cc2)nc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C21H13F4N3OS/c22-14-8-6-13(7-9-14)18-10-17(21(23,24)25)16(11-26)20(28-18)30-12-19(29)27-15-4-2-1-3-5-15/h1-10H,12H2,(H,27,29)
InChIKeyKYBGDEBGMURQMQ-UHFFFAOYSA-N
XLogP5.51
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 55.51
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-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide (CID 3854561) is 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide is N#Cc1c(C(F)(F)F)cc(-c2ccc(F)cc2)nc1SCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide?
The InChIKey is KYBGDEBGMURQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N3OS/c22-14-8-6-13(7-9-14)18-10-17(21(23,24)25)16(11-26)20(28-18)30-12-19(29)27-15-4-2-1-3-5-15/h1-10H,12H2,(H,27,29).
What are the key properties of 2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide?
2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide has a molecular weight of 431.41 g/mol, XLogP of 5.51, 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-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 3854561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).