2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone

C22H22F4N2O3S — CID 55597671

IUPAC2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)c1ccc(SCC(=O)N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)c(F)c1
InChIInChI=1S/C22H22F4N2O3S/c1-15(29)17-4-7-20(19(23)12-17)32-14-21(30)28-10-8-27(9-11-28)13-16-2-5-18(6-3-16)31-22(24,25)26/h2-7,12H,8-11,13-14H2,1H3
InChIKeyIOSHUVHQPWFWRU-UHFFFAOYSA-N
MW470.49 g/mol
LogP4.36
Rot. Bonds7

About 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone

2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 55597671) has the molecular formula C22H22F4N2O3S and a molecular weight of 470.49 g/mol. Its IUPAC name is 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID55597671
Molecular FormulaC22H22F4N2O3S
Molecular Weight470.49 g/mol
Exact Mass470.13
IUPAC Name2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)c1ccc(SCC(=O)N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)c(F)c1
InChIInChI=1S/C22H22F4N2O3S/c1-15(29)17-4-7-20(19(23)12-17)32-14-21(30)28-10-8-27(9-11-28)13-16-2-5-18(6-3-16)31-22(24,25)26/h2-7,12H,8-11,13-14H2,1H3
InChIKeyIOSHUVHQPWFWRU-UHFFFAOYSA-N
XLogP4.36
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 134063520
2-(1,3,4-thiadiazol-2-ylsulfanyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 55851667
2-(2-methoxyphenyl)-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone
CID 60506594
1-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione
CID 47025565
2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 34146752
tert-butyl N-[3-oxo-3-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propyl]carbamate
CID 37358995
methyl 4-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]benzoate
CID 26382410
N-cyclopropyl-2-oxo-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 55741672
N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetamide
CID 55598461
3-(4-acetylphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-1-one
CID 147622228
1-[4-[2-(4-acetyl-2-fluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 55810311

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone (CID 55597671) is 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone is CC(=O)c1ccc(SCC(=O)N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)c(F)c1.
What is the InChIKey of 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is IOSHUVHQPWFWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O3S/c1-15(29)17-4-7-20(19(23)12-17)32-14-21(30)28-10-8-27(9-11-28)13-16-2-5-18(6-3-16)31-22(24,25)26/h2-7,12H,8-11,13-14H2,1H3.
What are the key properties of 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone?
2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 470.49 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-fluorophenyl)sulfanyl-1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55597671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).