2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C21H15ClF3N3O2S — CID 126325247

IUPAC2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESN#CC1=C(SCC(=O)Nc2cccc(C(F)(F)F)c2)NC(=O)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClF3N3O2S/c22-14-6-4-12(5-7-14)16-9-18(29)28-20(17(16)10-26)31-11-19(30)27-15-3-1-2-13(8-15)21(23,24)25/h1-8,16H,9,11H2,(H,27,30)(H,28,29)/t16-/m1/s1
InChIKeyAFPWRPJGXCOPBY-MRXNPFEDSA-N
MW465.88 g/mol
LogP5.07
Rot. Bonds5

About 2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 126325247) has the molecular formula C21H15ClF3N3O2S and a molecular weight of 465.88 g/mol. Its IUPAC name is 2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID126325247
Molecular FormulaC21H15ClF3N3O2S
Molecular Weight465.88 g/mol
Exact Mass465.05
IUPAC Name2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESN#CC1=C(SCC(=O)Nc2cccc(C(F)(F)F)c2)NC(=O)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClF3N3O2S/c22-14-6-4-12(5-7-14)16-9-18(29)28-20(17(16)10-26)31-11-19(30)27-15-3-1-2-13(8-15)21(23,24)25/h1-8,16H,9,11H2,(H,27,30)(H,28,29)/t16-/m1/s1
InChIKeyAFPWRPJGXCOPBY-MRXNPFEDSA-N
XLogP5.07
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.88
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 126330638
2-[[4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2951988
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 126330942
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3335671
N-(4-bromophenyl)-2-[[(4S)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1108615
N-(4-bromophenyl)-2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1108614
2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 1142272
2-[[(4S)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 126318687
2-[[5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
CID 2876005
2-[[(4R)-5-cyano-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
CID 2213430
2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 51500469
N-(4-chlorophenyl)-2-[[(4R)-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1142216

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 126325247) is 2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is N#CC1=C(SCC(=O)Nc2cccc(C(F)(F)F)c2)NC(=O)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is AFPWRPJGXCOPBY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H15ClF3N3O2S/c22-14-6-4-12(5-7-14)16-9-18(29)28-20(17(16)10-26)31-11-19(30)27-15-3-1-2-13(8-15)21(23,24)25/h1-8,16H,9,11H2,(H,27,30)(H,28,29)/t16-/m1/s1.
What are the key properties of 2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 465.88 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 126325247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).