3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride

C23H34ClF3N2O3S — CID 160521680

IUPAC3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
SMILESCCCS(=O)(=O)N1CCN(C2(CCC(=O)c3cccc(C(F)(F)F)c3)CCCCC2)CC1.Cl
InChIInChI=1S/C23H33F3N2O3S.ClH/c1-2-17-32(30,31)28-15-13-27(14-16-28)22(10-4-3-5-11-22)12-9-21(29)19-7-6-8-20(18-19)23(24,25)26;/h6-8,18H,2-5,9-17H2,1H3;1H
InChIKeyVKCPKRHIVIEEQL-UHFFFAOYSA-N
MW511.05 g/mol
LogP5.15
Rot. Bonds8

About 3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride

3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride (PubChem CID 160521680) has the molecular formula C23H34ClF3N2O3S and a molecular weight of 511.05 g/mol. Its IUPAC name is 3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
PubChem CID160521680
Molecular FormulaC23H34ClF3N2O3S
Molecular Weight511.05 g/mol
Exact Mass510.19
IUPAC Name3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
SMILESCCCS(=O)(=O)N1CCN(C2(CCC(=O)c3cccc(C(F)(F)F)c3)CCCCC2)CC1.Cl
InChIInChI=1S/C23H33F3N2O3S.ClH/c1-2-17-32(30,31)28-15-13-27(14-16-28)22(10-4-3-5-11-22)12-9-21(29)19-7-6-8-20(18-19)23(24,25)26;/h6-8,18H,2-5,9-17H2,1H3;1H
InChIKeyVKCPKRHIVIEEQL-UHFFFAOYSA-N
XLogP5.15
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.05
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylphenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561681
3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 158181505
1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561826
1-(2-fluorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
CID 158279301
1-(2,5-dichlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
CID 158973463
N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]-4-(trifluoromethyl)benzamide
CID 54764427
1-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
CID 157299313
1-(2,6-dichlorophenyl)-3-[1-(4-ethylsulfonylpiperazin-1-yl)cycloheptyl]propan-1-one;hydrochloride
CID 158388078
1-(2,6-difluorophenyl)-3-[6-(4-propylsulfonylpiperazin-1-yl)spiro[2.5]octan-6-yl]propan-1-one
CID 58561837
1-(2,6-difluorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561656
1-(2,6-difluorophenyl)-3-[3-(4-propylsulfonylpiperazin-1-yl)-3-bicyclo[3.1.0]hexanyl]propan-1-one
CID 58561928
3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one
CID 58561867

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride?
The IUPAC name of 3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride (CID 160521680) is 3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride?
The canonical SMILES for 3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride is CCCS(=O)(=O)N1CCN(C2(CCC(=O)c3cccc(C(F)(F)F)c3)CCCCC2)CC1.Cl.
What is the InChIKey of 3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride?
The InChIKey is VKCPKRHIVIEEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N2O3S.ClH/c1-2-17-32(30,31)28-15-13-27(14-16-28)22(10-4-3-5-11-22)12-9-21(29)19-7-6-8-20(18-19)23(24,25)26;/h6-8,18H,2-5,9-17H2,1H3;1H.
What are the key properties of 3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride?
3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride has a molecular weight of 511.05 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride is sourced from PubChem (CID 160521680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).