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

C21H12Cl2F3N3OS — CID 125117471

IUPAC2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H12Cl2F3N3OS/c22-16-7-6-13(8-17(16)23)28-19(30)11-31-20-14(10-27)15(21(24,25)26)9-18(29-20)12-4-2-1-3-5-12/h1-9H,11H2,(H,28,30)
InChIKeyDNICQEXYKQVLBH-UHFFFAOYSA-N
MW482.31 g/mol
LogP6.68
Rot. Bonds5

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

2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide (PubChem CID 125117471) has the molecular formula C21H12Cl2F3N3OS and a molecular weight of 482.31 g/mol. Its IUPAC name is 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
PubChem CID125117471
Molecular FormulaC21H12Cl2F3N3OS
Molecular Weight482.31 g/mol
Exact Mass481.00
IUPAC Name2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H12Cl2F3N3OS/c22-16-7-6-13(8-17(16)23)28-19(30)11-31-20-14(10-27)15(21(24,25)26)9-18(29-20)12-4-2-1-3-5-12/h1-9H,11H2,(H,28,30)
InChIKeyDNICQEXYKQVLBH-UHFFFAOYSA-N
XLogP6.68
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.31
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 3864121
2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4184429
2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-pyridin-2-ylacetamide
CID 2712223
N-(3-acetylphenyl)-2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 1230595
2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]-N-(3,5-dichlorophenyl)acetamide
CID 3123147
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 3132914
2-(cyanomethylsulfanyl)-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 3135060
2-[[3-cyano-6-(4-prop-2-enoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4173039
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3122398
2-[[3-cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4175430
N-(4-chlorophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3165492
N-(4-chloro-3-nitrophenyl)-2-[[3-cyano-4-(4-methylphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3127712

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The IUPAC name of 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide (CID 125117471) is 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide is N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
The InChIKey is DNICQEXYKQVLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2F3N3OS/c22-16-7-6-13(8-17(16)23)28-19(30)11-31-20-14(10-27)15(21(24,25)26)9-18(29-20)12-4-2-1-3-5-12/h1-9H,11H2,(H,28,30).
What are the key properties of 2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide?
2-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide has a molecular weight of 482.31 g/mol, XLogP of 6.68, 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-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 125117471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).