2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C17H13ClF3N3OS — CID 4245020

IUPAC2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c(C#N)c(C)c1Cl
InChIInChI=1S/C17H13ClF3N3OS/c1-9-13(7-22)16(23-10(2)15(9)18)26-8-14(25)24-12-5-3-4-11(6-12)17(19,20)21/h3-6H,8H2,1-2H3,(H,24,25)
InChIKeyOESCXYUUHLDODJ-UHFFFAOYSA-N
MW399.83 g/mol
LogP4.97
Rot. Bonds4

About 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 4245020) has the molecular formula C17H13ClF3N3OS and a molecular weight of 399.83 g/mol. Its IUPAC name is 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID4245020
Molecular FormulaC17H13ClF3N3OS
Molecular Weight399.83 g/mol
Exact Mass399.04
IUPAC Name2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c(C#N)c(C)c1Cl
InChIInChI=1S/C17H13ClF3N3OS/c1-9-13(7-22)16(23-10(2)15(9)18)26-8-14(25)24-12-5-3-4-11(6-12)17(19,20)21/h3-6H,8H2,1-2H3,(H,24,25)
InChIKeyOESCXYUUHLDODJ-UHFFFAOYSA-N
XLogP4.97
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-((3-Cyano-6-(4-methylphenyl)-4-(trifluoromethyl)-2-pyridinyl)sulfanyl)-N-phenylacetamide
CID 3288231
2-((3-Cyano-6-(2-thienyl)-4-(tri-F-ME)-2-pyridinyl)thio)-N-(3-ME-PH)acetamide
CID 1035668
N-[3-(acetylamino)phenyl]-2-[(3-cyano-4,5,6-trimethylpyridin-2-yl)sulfanyl]acetamide
CID 657970
N-(4-CL-PH)-2-((3-Cyano-6-(2-thienyl)-4-(tri-F-ME)-2-pyridinyl)thio)acetamide
CID 1115824
2-((3-Cyano-6-(4-F-PH)-4-(trifluoromethyl)-2-pyridinyl)thio)-N-phenylacetamide
CID 3854561
2-(3-Cyano-6-methyl-4-phenyl-pyridin-2-ylsulfanyl)-acetamide
CID 648486
N-tert-butyl-2-{[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetamide
CID 728675
2-{[3-cyano-6-(thiophen-2-yl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1238361
2-{[3-cyano-6-(thiophen-2-yl)pyridin-2-yl]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1270666
2-[(6-tert-butyl-3-cyano-4-phenylpyridin-2-yl)sulfanyl]-N-phenylpropanamide
CID 3166940
2-{[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-N-(2-fluorophenyl)acetamide
CID 3476583
2-{[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 5078950

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 4245020) is 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c(C#N)c(C)c1Cl.
What is the InChIKey of 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is OESCXYUUHLDODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3OS/c1-9-13(7-22)16(23-10(2)15(9)18)26-8-14(25)24-12-5-3-4-11(6-12)17(19,20)21/h3-6H,8H2,1-2H3,(H,24,25).
What are the key properties of 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 399.83 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 4245020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).