2-[4-[2-(cyanomethylsulfanyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C17H19F3N4O2S — CID 39933397

IUPAC2-[4-[2-(cyanomethylsulfanyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESN#CCSCC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H19F3N4O2S/c18-17(19,20)13-3-1-2-4-14(13)22-15(25)11-23-6-8-24(9-7-23)16(26)12-27-10-5-21/h1-4H,6-12H2,(H,22,25)
InChIKeyPHLXJPQQVHOZOB-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.04
Rot. Bonds6

About 2-[4-[2-(cyanomethylsulfanyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-[2-(cyanomethylsulfanyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 39933397) has the molecular formula C17H19F3N4O2S and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[4-[2-(cyanomethylsulfanyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(cyanomethylsulfanyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID39933397
Molecular FormulaC17H19F3N4O2S
Molecular Weight400.43 g/mol
Exact Mass400.12
IUPAC Name2-[4-[2-(cyanomethylsulfanyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESN#CCSCC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C17H19F3N4O2S/c18-17(19,20)13-3-1-2-4-14(13)22-15(25)11-23-6-8-24(9-7-23)16(26)12-27-10-5-21/h1-4H,6-12H2,(H,22,25)
InChIKeyPHLXJPQQVHOZOB-UHFFFAOYSA-N
XLogP2.04
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[2-cyanoethyl(methyl)amino]acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 78822355
2-[4-(2-methoxyacetyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429545
2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9224136
2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8583773
2-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-N-propylacetamide
CID 30963694
2-[4-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24547623
2-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27849496
2-[4-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 55640472
2-[4-[3-(3,5-dimethoxyphenyl)propanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27849605
2-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17497037
N-(2-methylpropyl)-2-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]acetamide
CID 9348957
2-[4-[2-(2,5-difluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 39777880

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(cyanomethylsulfanyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[2-(cyanomethylsulfanyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 39933397) is 2-[4-[2-(cyanomethylsulfanyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[2-(cyanomethylsulfanyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[2-(cyanomethylsulfanyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is N#CCSCC(=O)N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[2-(cyanomethylsulfanyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is PHLXJPQQVHOZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O2S/c18-17(19,20)13-3-1-2-4-14(13)22-15(25)11-23-6-8-24(9-7-23)16(26)12-27-10-5-21/h1-4H,6-12H2,(H,22,25).
What are the key properties of 2-[4-[2-(cyanomethylsulfanyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-[2-(cyanomethylsulfanyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 400.43 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(cyanomethylsulfanyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 39933397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).