3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;hydrochloride

C24H32ClF3N4O3S — CID 160670109

IUPAC3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;hydrochloride
SMILESCc1cccc(F)c1C(=O)CCC1(N2CCN(S(=O)(=O)c3cn(C)cn3)CC2)CCC(F)(F)CC1.Cl
InChIInChI=1S/C24H31F3N4O3S.ClH/c1-18-4-3-5-19(25)22(18)20(32)6-7-23(8-10-24(26,27)11-9-23)30-12-14-31(15-13-30)35(33,34)21-16-29(2)17-28-21;/h3-5,16-17H,6-15H2,1-2H3;1H
InChIKeyDEUNBSFFEGLJRI-UHFFFAOYSA-N
MW549.06 g/mol
LogP4.21
Rot. Bonds7

About 3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;hydrochloride

3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;hydrochloride (PubChem CID 160670109) has the molecular formula C24H32ClF3N4O3S and a molecular weight of 549.06 g/mol. Its IUPAC name is 3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;hydrochloride
PubChem CID160670109
Molecular FormulaC24H32ClF3N4O3S
Molecular Weight549.06 g/mol
Exact Mass548.18
IUPAC Name3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;hydrochloride
SMILESCc1cccc(F)c1C(=O)CCC1(N2CCN(S(=O)(=O)c3cn(C)cn3)CC2)CCC(F)(F)CC1.Cl
InChIInChI=1S/C24H31F3N4O3S.ClH/c1-18-4-3-5-19(25)22(18)20(32)6-7-23(8-10-24(26,27)11-9-23)30-12-14-31(15-13-30)35(33,34)21-16-29(2)17-28-21;/h3-5,16-17H,6-15H2,1-2H3;1H
InChIKeyDEUNBSFFEGLJRI-UHFFFAOYSA-N
XLogP4.21
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.06
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,6-difluorophenyl)-3-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-3-yl]propan-1-one;hydrochloride
CID 161199701
3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one
CID 58561867
1-[2-(difluoromethoxy)phenyl]-3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride
CID 161279249
1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride
CID 159691787
1-(4-fluoro-2-methylphenyl)-3-[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one
CID 58561709
2,6-difluoro-N-[[4-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]oxan-4-yl]methyl]benzamide
CID 89483502
1-(2,6-difluorophenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561656
2,6-dimethyl-N-[[1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]methyl]benzamide
CID 89483503
1-(2-chloro-6-methylphenyl)-3-[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]propan-1-one
CID 58561669
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
3-[1-(4-ethylsulfonylpiperazin-1-yl)-4,4-difluorocyclohexyl]-1-(2,4,6-trimethylphenyl)propan-1-one;hydrochloride
CID 158588537

Frequently Asked Questions

What is the IUPAC name of 3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;hydrochloride?
The IUPAC name of 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) is 3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;hydrochloride?
The canonical SMILES for 3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;hydrochloride is Cc1cccc(F)c1C(=O)CCC1(N2CCN(S(=O)(=O)c3cn(C)cn3)CC2)CCC(F)(F)CC1.Cl.
What is the InChIKey of 3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;hydrochloride?
The InChIKey is DEUNBSFFEGLJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O3S.ClH/c1-18-4-3-5-19(25)22(18)20(32)6-7-23(8-10-24(26,27)11-9-23)30-12-14-31(15-13-30)35(33,34)21-16-29(2)17-28-21;/h3-5,16-17H,6-15H2,1-2H3;1H.
What are the key properties of 3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;hydrochloride?
3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;hydrochloride has a molecular weight of 549.06 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]-1-(2-fluoro-6-methylphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 160670109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).