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

C23H34ClF3N2O4S — CID 158181505

IUPAC3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
SMILESCCCS(=O)(=O)N1CCN(C2(CCC(=O)c3ccc(OC(F)(F)F)cc3)CCCCC2)CC1.Cl
InChIInChI=1S/C23H33F3N2O4S.ClH/c1-2-18-33(30,31)28-16-14-27(15-17-28)22(11-4-3-5-12-22)13-10-21(29)19-6-8-20(9-7-19)32-23(24,25)26;/h6-9H,2-5,10-18H2,1H3;1H
InChIKeyLEZBDJQKZUCRGV-UHFFFAOYSA-N
MW527.05 g/mol
LogP5.03
Rot. Bonds9

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

3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride (PubChem CID 158181505) has the molecular formula C23H34ClF3N2O4S and a molecular weight of 527.05 g/mol. Its IUPAC name is 3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
PubChem CID158181505
Molecular FormulaC23H34ClF3N2O4S
Molecular Weight527.05 g/mol
Exact Mass526.19
IUPAC Name3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
SMILESCCCS(=O)(=O)N1CCN(C2(CCC(=O)c3ccc(OC(F)(F)F)cc3)CCCCC2)CC1.Cl
InChIInChI=1S/C23H33F3N2O4S.ClH/c1-2-18-33(30,31)28-16-14-27(15-17-28)22(11-4-3-5-12-22)13-10-21(29)19-6-8-20(9-7-19)32-23(24,25)26;/h6-9H,2-5,10-18H2,1H3;1H
InChIKeyLEZBDJQKZUCRGV-UHFFFAOYSA-N
XLogP5.03
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.05
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561826
3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 160521680
1-(2-fluorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
CID 158279301
1-(3-methylphenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561681
N-[[1-(4-propylsulfonylpiperazin-1-yl)cycloheptyl]methyl]-4-(trifluoromethyl)benzamide
CID 54764427
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-chloro-6-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
CID 157299313
3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one
CID 58561867
1-(4-chloro-2-fluorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561798
1-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561671

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride?
The IUPAC name of 3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride (CID 158181505) is 3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride?
The canonical SMILES for 3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride is CCCS(=O)(=O)N1CCN(C2(CCC(=O)c3ccc(OC(F)(F)F)cc3)CCCCC2)CC1.Cl.
What is the InChIKey of 3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride?
The InChIKey is LEZBDJQKZUCRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N2O4S.ClH/c1-2-18-33(30,31)28-16-14-27(15-17-28)22(11-4-3-5-12-22)13-10-21(29)19-6-8-20(9-7-19)32-23(24,25)26;/h6-9H,2-5,10-18H2,1H3;1H.
What are the key properties of 3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride?
3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride has a molecular weight of 527.05 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride is sourced from PubChem (CID 158181505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).