2-(2,4-difluorophenoxy)-2-methyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one

C21H21F5N2O5S — CID 175467284

IUPAC2-(2,4-difluorophenoxy)-2-methyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one
SMILESCC(C)(Oc1ccc(F)cc1F)C(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C21H21F5N2O5S/c1-20(2,33-18-8-3-14(22)13-17(18)23)19(29)27-9-11-28(12-10-27)34(30,31)16-6-4-15(5-7-16)32-21(24,25)26/h3-8,13H,9-12H2,1-2H3
InChIKeyZVGAFNDECCTYDN-UHFFFAOYSA-N
MW508.47 g/mol
LogP3.55
Rot. Bonds6

About 2-(2,4-difluorophenoxy)-2-methyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one

2-(2,4-difluorophenoxy)-2-methyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 175467284) has the molecular formula C21H21F5N2O5S and a molecular weight of 508.47 g/mol. Its IUPAC name is 2-(2,4-difluorophenoxy)-2-methyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2,4-difluorophenoxy)-2-methyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one
PubChem CID175467284
Molecular FormulaC21H21F5N2O5S
Molecular Weight508.47 g/mol
Exact Mass508.11
IUPAC Name2-(2,4-difluorophenoxy)-2-methyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one
SMILESCC(C)(Oc1ccc(F)cc1F)C(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C21H21F5N2O5S/c1-20(2,33-18-8-3-14(22)13-17(18)23)19(29)27-9-11-28(12-10-27)34(30,31)16-6-4-15(5-7-16)32-21(24,25)26/h3-8,13H,9-12H2,1-2H3
InChIKeyZVGAFNDECCTYDN-UHFFFAOYSA-N
XLogP3.55
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chloro-2-fluorophenoxy)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 175467202
5-(2,4-difluorophenoxy)-2,2-dimethyl-1-[4-(4-methylsulfonylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 175467278
3-(4-fluorophenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55923966
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(4-fluorophenoxy)-2-methylpropan-1-one
CID 112836380
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 27508693
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 26203941
2-(2,4-difluorophenoxy)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 31892280
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenoxy)-2-methylpropan-1-one
CID 17337708
pyridin-4-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 4875578
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 51248346
[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 27769595
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17191308

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenoxy)-2-methyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 2-(2,4-difluorophenoxy)-2-methyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one (CID 175467284) is 2-(2,4-difluorophenoxy)-2-methyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(2,4-difluorophenoxy)-2-methyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(2,4-difluorophenoxy)-2-methyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one is CC(C)(Oc1ccc(F)cc1F)C(=O)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 2-(2,4-difluorophenoxy)-2-methyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is ZVGAFNDECCTYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N2O5S/c1-20(2,33-18-8-3-14(22)13-17(18)23)19(29)27-9-11-28(12-10-27)34(30,31)16-6-4-15(5-7-16)32-21(24,25)26/h3-8,13H,9-12H2,1-2H3.
What are the key properties of 2-(2,4-difluorophenoxy)-2-methyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
2-(2,4-difluorophenoxy)-2-methyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 508.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenoxy)-2-methyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 175467284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).