1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-1-one

C22H24F4N2O4S — CID 67299076

IUPAC1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)C(F)(F)F)cc1)N1CCN(CCOc2ccccc2F)CC1
InChIInChI=1S/C22H24F4N2O4S/c23-19-3-1-2-4-20(19)32-16-15-27-11-13-28(14-12-27)21(29)10-7-17-5-8-18(9-6-17)33(30,31)22(24,25)26/h1-6,8-9H,7,10-16H2
InChIKeyAPURBTLIVUQMCG-UHFFFAOYSA-N
MW488.50 g/mol
LogP3.28
Rot. Bonds8

About 1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-1-one

1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-1-one (PubChem CID 67299076) has the molecular formula C22H24F4N2O4S and a molecular weight of 488.50 g/mol. Its IUPAC name is 1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-1-one
PubChem CID67299076
Molecular FormulaC22H24F4N2O4S
Molecular Weight488.50 g/mol
Exact Mass488.14
IUPAC Name1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-1-one
SMILESO=C(CCc1ccc(S(=O)(=O)C(F)(F)F)cc1)N1CCN(CCOc2ccccc2F)CC1
InChIInChI=1S/C22H24F4N2O4S/c23-19-3-1-2-4-20(19)32-16-15-27-11-13-28(14-12-27)21(29)10-7-17-5-8-18(9-6-17)33(30,31)22(24,25)26/h1-6,8-9H,7,10-16H2
InChIKeyAPURBTLIVUQMCG-UHFFFAOYSA-N
XLogP3.28
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-1-one with MolForge

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Related Compounds

1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one;hydrochloride
CID 67298802
1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110638323
2-(4-ethoxyphenyl)-1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]ethanone
CID 110638301
1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-4-[4-(trifluoromethoxy)phenyl]butan-1-one;1-[4-[2-(2,4-difluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 157217755
1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 59354971
1-(4-ethylphenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazine
CID 110410208
3-(4-ethoxyphenyl)-1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]propan-1-one
CID 67299157
1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-3-(2-fluorophenoxy)propan-1-one
CID 134010089
1-[2-(2-fluorophenoxy)ethyl]-4-methylsulfonylpiperazine
CID 110638324
3-amino-1-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839360
1-[2-[4-(fluoromethyl)phenoxy]ethyl]-4-[2-(2-fluorophenoxy)ethyl]piperazine
CID 123651521
2-(2-fluorophenyl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 78788994

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-1-one?
The IUPAC name of 1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-1-one (CID 67299076) is 1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-1-one?
The canonical SMILES for 1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-1-one is O=C(CCc1ccc(S(=O)(=O)C(F)(F)F)cc1)N1CCN(CCOc2ccccc2F)CC1.
What is the InChIKey of 1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-1-one?
The InChIKey is APURBTLIVUQMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O4S/c23-19-3-1-2-4-20(19)32-16-15-27-11-13-28(14-12-27)21(29)10-7-17-5-8-18(9-6-17)33(30,31)22(24,25)26/h1-6,8-9H,7,10-16H2.
What are the key properties of 1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-1-one?
1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-1-one has a molecular weight of 488.50 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3-[4-(trifluoromethylsulfonyl)phenyl]propan-1-one is sourced from PubChem (CID 67299076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).