1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]ethanone

C21H24F3N3O2S — CID 43048407

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CNc3ccccc3SCC(F)(F)F)CC2)cc1
InChIInChI=1S/C21H24F3N3O2S/c1-29-17-8-6-16(7-9-17)26-10-12-27(13-11-26)20(28)14-25-18-4-2-3-5-19(18)30-15-21(22,23)24/h2-9,25H,10-15H2,1H3
InChIKeyOJTOWWKEYGROFK-UHFFFAOYSA-N
MW439.50 g/mol
LogP4.11
Rot. Bonds7

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]ethanone

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]ethanone (PubChem CID 43048407) has the molecular formula C21H24F3N3O2S and a molecular weight of 439.50 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]ethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]ethanone
PubChem CID43048407
Molecular FormulaC21H24F3N3O2S
Molecular Weight439.50 g/mol
Exact Mass439.15
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CNc3ccccc3SCC(F)(F)F)CC2)cc1
InChIInChI=1S/C21H24F3N3O2S/c1-29-17-8-6-16(7-9-17)26-10-12-27(13-11-26)20(28)14-25-18-4-2-3-5-19(18)30-15-21(22,23)24/h2-9,25H,10-15H2,1H3
InChIKeyOJTOWWKEYGROFK-UHFFFAOYSA-N
XLogP4.11
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 33167235
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone
CID 51183110
2-(2-fluoro-4-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 37479293
2-(4-fluoro-2-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 18096733
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
2-tert-butylsulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 78775432
N-[3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-4-methylphenyl]benzamide
CID 52703669
tert-butyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate
CID 113097949
dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]benzene-1,3-dicarboxylate
CID 55437017
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(propylamino)ethanone
CID 60648289
N-[4-chloro-3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]phenyl]acetamide
CID 56514662

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]ethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]ethanone (CID 43048407) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]ethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]ethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]ethanone is COc1ccc(N2CCN(C(=O)CNc3ccccc3SCC(F)(F)F)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]ethanone?
The InChIKey is OJTOWWKEYGROFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2S/c1-29-17-8-6-16(7-9-17)26-10-12-27(13-11-26)20(28)14-25-18-4-2-3-5-19(18)30-15-21(22,23)24/h2-9,25H,10-15H2,1H3.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]ethanone?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]ethanone has a molecular weight of 439.50 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[2-(2,2,2-trifluoroethylsulfanyl)anilino]ethanone is sourced from PubChem (CID 43048407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).