1-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride

C23H31Cl2F5N2O3S — CID 157299313

IUPAC1-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
SMILESCCCS(=O)(=O)N1CCN(C2(CCC(=O)c3c(Cl)cccc3C(F)(F)F)CCC(F)(F)CC2)CC1.Cl
InChIInChI=1S/C23H30ClF5N2O3S.ClH/c1-2-16-35(33,34)31-14-12-30(13-15-31)21(8-10-22(25,26)11-9-21)7-6-19(32)20-17(23(27,28)29)4-3-5-18(20)24;/h3-5H,2,6-16H2,1H3;1H
InChIKeyRTXBUQQBFSSQDN-UHFFFAOYSA-N
MW581.48 g/mol
LogP6.05
Rot. Bonds8

About 1-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride

1-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride (PubChem CID 157299313) has the molecular formula C23H31Cl2F5N2O3S and a molecular weight of 581.48 g/mol. Its IUPAC name is 1-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
PubChem CID157299313
Molecular FormulaC23H31Cl2F5N2O3S
Molecular Weight581.48 g/mol
Exact Mass580.14
IUPAC Name1-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
SMILESCCCS(=O)(=O)N1CCN(C2(CCC(=O)c3c(Cl)cccc3C(F)(F)F)CCC(F)(F)CC2)CC1.Cl
InChIInChI=1S/C23H30ClF5N2O3S.ClH/c1-2-16-35(33,34)31-14-12-30(13-15-31)21(8-10-22(25,26)11-9-21)7-6-19(32)20-17(23(27,28)29)4-3-5-18(20)24;/h3-5H,2,6-16H2,1H3;1H
InChIKeyRTXBUQQBFSSQDN-UHFFFAOYSA-N
XLogP6.05
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.48
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloro-6-methylphenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561669
1-(2,6-difluorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561656
3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one
CID 58561867
2,6-dichloro-N-[[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methyl]benzamide
CID 89482512
1-(2,4-dichlorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561671
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-(4-chloro-2-fluorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561798
3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 160521680
3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one;hydrochloride
CID 158588537
3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one
CID 58561946
1-(2,6-difluorophenyl)-3-[3-(4-propylsulfonylpiperazin-1-yl)-3-bicyclo[3.1.0]hexanyl]propan-1-one
CID 58561928

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride?
The IUPAC name of 1-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride (CID 157299313) is 1-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride?
The canonical SMILES for 1-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride is CCCS(=O)(=O)N1CCN(C2(CCC(=O)c3c(Cl)cccc3C(F)(F)F)CCC(F)(F)CC2)CC1.Cl.
What is the InChIKey of 1-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride?
The InChIKey is RTXBUQQBFSSQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClF5N2O3S.ClH/c1-2-16-35(33,34)31-14-12-30(13-15-31)21(8-10-22(25,26)11-9-21)7-6-19(32)20-17(23(27,28)29)4-3-5-18(20)24;/h3-5H,2,6-16H2,1H3;1H.
What are the key properties of 1-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride?
1-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride has a molecular weight of 581.48 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(trifluoromethyl)phenyl]-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride is sourced from PubChem (CID 157299313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).