2-[4-[2-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C23H26F3N3O2S — CID 24547533

IUPAC2-[4-[2-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(SC(C)C(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C23H26F3N3O2S/c1-16-7-9-18(10-8-16)32-17(2)22(31)29-13-11-28(12-14-29)15-21(30)27-20-6-4-3-5-19(20)23(24,25)26/h3-10,17H,11-15H2,1-2H3,(H,27,30)
InChIKeyUQCPWPZDJWABGN-UHFFFAOYSA-N
MW465.54 g/mol
LogP4.28
Rot. Bonds6

About 2-[4-[2-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-[2-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 24547533) has the molecular formula C23H26F3N3O2S and a molecular weight of 465.54 g/mol. Its IUPAC name is 2-[4-[2-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID24547533
Molecular FormulaC23H26F3N3O2S
Molecular Weight465.54 g/mol
Exact Mass465.17
IUPAC Name2-[4-[2-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(SC(C)C(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C23H26F3N3O2S/c1-16-7-9-18(10-8-16)32-17(2)22(31)29-13-11-28(12-14-29)15-21(30)27-20-6-4-3-5-19(20)23(24,25)26/h3-10,17H,11-15H2,1-2H3,(H,27,30)
InChIKeyUQCPWPZDJWABGN-UHFFFAOYSA-N
XLogP4.28
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9224136
N-(2-methylpropyl)-2-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]acetamide
CID 9348957
ethyl N-[3-methyl-1-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]butan-2-yl]carbamate
CID 46427267
2-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 25495964
2-[4-[2-(difluoromethylsulfanyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24641990
2-[4-(2-methoxyacetyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429545
2-[4-[2-(3-chlorophenoxy)propanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 55364482
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
4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-N-(4-phenylbutan-2-yl)piperazine-1-carboxamide
CID 55457980
2-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-N-propylacetamide
CID 30963694
2-[4-[(2S)-6-methyl-2,3-dihydro-1-benzothiophene-2-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 41492588

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[2-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 24547533) is 2-[4-[2-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[2-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[2-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1ccc(SC(C)C(=O)N2CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 2-[4-[2-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is UQCPWPZDJWABGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2S/c1-16-7-9-18(10-8-16)32-17(2)22(31)29-13-11-28(12-14-29)15-21(30)27-20-6-4-3-5-19(20)23(24,25)26/h3-10,17H,11-15H2,1-2H3,(H,27,30).
What are the key properties of 2-[4-[2-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-[2-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 465.54 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 24547533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).