1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone

C25H20Cl3F3N2OS — CID 59261653

IUPAC1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone
SMILESO=C(Cc1ccc(SC(F)(F)F)cc1)N1CCN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H20Cl3F3N2OS/c26-18-5-3-17(4-6-18)23-15-32(11-12-33(23)22-10-7-19(27)14-21(22)28)24(34)13-16-1-8-20(9-2-16)35-25(29,30)31/h1-10,14,23H,11-13,15H2
InChIKeyIXANHMFVXUZTHP-UHFFFAOYSA-N
MW559.87 g/mol
LogP7.89
Rot. Bonds5

About 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone

1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone (PubChem CID 59261653) has the molecular formula C25H20Cl3F3N2OS and a molecular weight of 559.87 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone
PubChem CID59261653
Molecular FormulaC25H20Cl3F3N2OS
Molecular Weight559.87 g/mol
Exact Mass558.03
IUPAC Name1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone
SMILESO=C(Cc1ccc(SC(F)(F)F)cc1)N1CCN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H20Cl3F3N2OS/c26-18-5-3-17(4-6-18)23-15-32(11-12-33(23)22-10-7-19(27)14-21(22)28)24(34)13-16-1-8-20(9-2-16)35-25(29,30)31/h1-10,14,23H,11-13,15H2
InChIKeyIXANHMFVXUZTHP-UHFFFAOYSA-N
XLogP7.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.87
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 59261689
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[2-(trifluoromethylsulfanyl)phenyl]ethanone
CID 59262054
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 59261795
2-(3-chloro-4-hydroxyphenyl)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethanone
CID 59261888
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 59261643
2-(3-chloro-2-fluorophenyl)-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]ethanone
CID 59261898
1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 88860137
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethanone
CID 59261925
1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 59261899
(2S)-2-amino-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]butan-1-one
CID 143237811
1-[4-(2-chloro-4-methylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 143237547
2-amino-1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-3-methylbut-3-en-1-one
CID 163978720

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone (CID 59261653) is 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone is O=C(Cc1ccc(SC(F)(F)F)cc1)N1CCN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone?
The InChIKey is IXANHMFVXUZTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl3F3N2OS/c26-18-5-3-17(4-6-18)23-15-32(11-12-33(23)22-10-7-19(27)14-21(22)28)24(34)13-16-1-8-20(9-2-16)35-25(29,30)31/h1-10,14,23H,11-13,15H2.
What are the key properties of 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone?
1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone has a molecular weight of 559.87 g/mol, XLogP of 7.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-[4-(trifluoromethylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 59261653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).