1-[2-(difluoromethoxy)phenyl]-3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride

C24H31ClF4N4O4S — CID 161279249

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

1-[2-(difluoromethoxy)phenyl]-3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride (PubChem CID 161279249) has the molecular formula C24H31ClF4N4O4S and a molecular weight of 583.05 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 1-[2-(difluoromethoxy)phenyl]-3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride
• PubChem CID: 161279249
• Molecular Formula: C24H31ClF4N4O4S
• Molecular Weight: 583.05 g/mol
• Exact Mass: 582.17
• IUPAC Name: 1-[2-(difluoromethoxy)phenyl]-3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride
• SMILES: Cl.Cn1cnc(S(=O)(=O)N2CCN(C3(CCC(=O)c4ccccc4OC(F)F)CCC(F)(F)CC3)CC2)c1
• InChI: InChI=1S/C24H30F4N4O4S.ClH/c1-30-16-21(29-17-30)37(34,35)32-14-12-31(13-15-32)23(8-10-24(27,28)11-9-23)7-6-19(33)18-4-2-3-5-20(18)36-22(25)26;/h2-5,16-17,22H,6-15H2,1H3;1H
• InChIKey: OJAFVXLPEMYACF-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 84.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.05
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride?

The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride (CID 161279249) is 1-[2-(difluoromethoxy)phenyl]-3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride.

What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride?

The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride is Cl.Cn1cnc(S(=O)(=O)N2CCN(C3(CCC(=O)c4ccccc4OC(F)F)CCC(F)(F)CC3)CC2)c1.

What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride?

The InChIKey is OJAFVXLPEMYACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F4N4O4S.ClH/c1-30-16-21(29-17-30)37(34,35)32-14-12-31(13-15-32)23(8-10-24(27,28)11-9-23)7-6-19(33)18-4-2-3-5-20(18)36-22(25)26;/h2-5,16-17,22H,6-15H2,1H3;1H.

What are the key properties of 1-[2-(difluoromethoxy)phenyl]-3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride?

1-[2-(difluoromethoxy)phenyl]-3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride has a molecular weight of 583.05 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(difluoromethoxy)phenyl]-3-[4,4-difluoro-1-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]cyclohexyl]propan-1-one;hydrochloride is sourced from PubChem (CID 161279249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).