2-[4-[2-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C21H20F5N3O2S — CID 24641990

IUPAC2-[4-[2-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN(C(=O)c2ccccc2SC(F)F)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H20F5N3O2S/c22-20(23)32-17-8-4-1-5-14(17)19(31)29-11-9-28(10-12-29)13-18(30)27-16-7-3-2-6-15(16)21(24,25)26/h1-8,20H,9-13H2,(H,27,30)
InChIKeyJKEWSAGWQCGZTR-UHFFFAOYSA-N
MW473.47 g/mol
LogP4.42
Rot. Bonds6

About 2-[4-[2-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-[2-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 24641990) has the molecular formula C21H20F5N3O2S and a molecular weight of 473.47 g/mol. Its IUPAC name is 2-[4-[2-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID24641990
Molecular FormulaC21H20F5N3O2S
Molecular Weight473.47 g/mol
Exact Mass473.12
IUPAC Name2-[4-[2-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN(C(=O)c2ccccc2SC(F)F)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H20F5N3O2S/c22-20(23)32-17-8-4-1-5-14(17)19(31)29-11-9-28(10-12-29)13-18(30)27-16-7-3-2-6-15(16)21(24,25)26/h1-8,20H,9-13H2,(H,27,30)
InChIKeyJKEWSAGWQCGZTR-UHFFFAOYSA-N
XLogP4.42
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27162104
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30501843
2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27849419
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429563
2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8583773
2-[4-[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30993776
2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 32753939
2-[4-[2-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24547533
2-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 55364607
N-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 5165836
N-(2-methylpropyl)-2-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]acetamide
CID 9348957
2-[4-(2-methoxyacetyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429545

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[2-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 24641990) is 2-[4-[2-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[2-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[2-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CN1CCN(C(=O)c2ccccc2SC(F)F)CC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-[2-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is JKEWSAGWQCGZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N3O2S/c22-20(23)32-17-8-4-1-5-14(17)19(31)29-11-9-28(10-12-29)13-18(30)27-16-7-3-2-6-15(16)21(24,25)26/h1-8,20H,9-13H2,(H,27,30).
What are the key properties of 2-[4-[2-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-[2-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 473.47 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 24641990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).