1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride

C24H34ClFN4O3S — CID 159691787

IUPAC1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride
SMILESCc1cc(F)ccc1C(=O)CCC1(N2CCN(S(=O)(=O)c3cn(C)cn3)CC2)CCCCC1.Cl
InChIInChI=1S/C24H33FN4O3S.ClH/c1-19-16-20(25)6-7-21(19)22(30)8-11-24(9-4-3-5-10-24)28-12-14-29(15-13-28)33(31,32)23-17-27(2)18-26-23;/h6-7,16-18H,3-5,8-15H2,1-2H3;1H
InChIKeyBJYREDSXPKHTHM-UHFFFAOYSA-N
MW513.08 g/mol
LogP3.96
Rot. Bonds7

About 1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride

1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride (PubChem CID 159691787) has the molecular formula C24H34ClFN4O3S and a molecular weight of 513.08 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride
PubChem CID159691787
Molecular FormulaC24H34ClFN4O3S
Molecular Weight513.08 g/mol
Exact Mass512.20
IUPAC Name1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride
SMILESCc1cc(F)ccc1C(=O)CCC1(N2CCN(S(=O)(=O)c3cn(C)cn3)CC2)CCCCC1.Cl
InChIInChI=1S/C24H33FN4O3S.ClH/c1-19-16-20(25)6-7-21(19)22(30)8-11-24(9-4-3-5-10-24)28-12-14-29(15-13-28)33(31,32)23-17-27(2)18-26-23;/h6-7,16-18H,3-5,8-15H2,1-2H3;1H
InChIKeyBJYREDSXPKHTHM-UHFFFAOYSA-N
XLogP3.96
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.08
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one
CID 58561709
2,4-dimethyl-N-[[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide
CID 89482813
3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;hydrochloride
CID 160670109
1-(2,6-difluorophenyl)-3-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-3-yl]propan-1-one;hydrochloride
CID 161199701
1-[2-(difluoromethoxy)phenyl]-3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride
CID 161279249
2,6-dimethyl-N-[[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide
CID 89483503
2-chloro-N-[[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]-4-fluorobenzamide
CID 54764014
1-(2-chloro-3-fluoro-4-methylphenyl)-3-[4,4-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one
CID 58561933
1-(2-fluorophenyl)-3-[1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one;hydrochloride
CID 158279301
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]propan-1-one
CID 58561791
2,6-difluoro-N-[[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]methyl]benzamide
CID 89483502
1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[4-[(1-methyl-1,2,4-triazol-4-ium-4-yl)sulfonyl]piperazin-1-yl]cyclopentyl]propan-1-one
CID 58561876

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride (CID 159691787) is 1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride is Cc1cc(F)ccc1C(=O)CCC1(N2CCN(S(=O)(=O)c3cn(C)cn3)CC2)CCCCC1.Cl.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride?
The InChIKey is BJYREDSXPKHTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O3S.ClH/c1-19-16-20(25)6-7-21(19)22(30)8-11-24(9-4-3-5-10-24)28-12-14-29(15-13-28)33(31,32)23-17-27(2)18-26-23;/h6-7,16-18H,3-5,8-15H2,1-2H3;1H.
What are the key properties of 1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride?
1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride has a molecular weight of 513.08 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride is sourced from PubChem (CID 159691787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).