1-[4-[2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]piperazin-1-yl]ethanone

C15H19F4N3O3S — CID 133283161

IUPAC1-[4-[2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCNc2ccc(F)cc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H19F4N3O3S/c1-11(23)22-8-6-21(7-9-22)5-4-20-13-3-2-12(16)10-14(13)26(24,25)15(17,18)19/h2-3,10,20H,4-9H2,1H3
InChIKeyXHGLONNAYVUWJY-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.70
Rot. Bonds5

About 1-[4-[2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]piperazin-1-yl]ethanone

1-[4-[2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]piperazin-1-yl]ethanone (PubChem CID 133283161) has the molecular formula C15H19F4N3O3S and a molecular weight of 397.39 g/mol. Its IUPAC name is 1-[4-[2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]piperazin-1-yl]ethanone
PubChem CID133283161
Molecular FormulaC15H19F4N3O3S
Molecular Weight397.39 g/mol
Exact Mass397.11
IUPAC Name1-[4-[2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCNc2ccc(F)cc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C15H19F4N3O3S/c1-11(23)22-8-6-21(7-9-22)5-4-20-13-3-2-12(16)10-14(13)26(24,25)15(17,18)19/h2-3,10,20H,4-9H2,1H3
InChIKeyXHGLONNAYVUWJY-UHFFFAOYSA-N
XLogP1.70
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
CID 133283635
2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethanol
CID 55129525
N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline
CID 103462427
4-fluoro-N-[(1-methylpiperidin-4-yl)methyl]-2-(trifluoromethylsulfonyl)aniline
CID 133284902
4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
CID 133283529
N-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]propane-1,3-diamine
CID 62893183
2,4-difluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82890129
2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-N,N-dimethylacetamide
CID 62867932
3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol
CID 62868100
1-[[2-[[4-fluoro-2-(trifluoromethylsulfonyl)anilino]methyl]phenyl]methyl]piperidin-4-ol
CID 133326397
N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]oxan-3-amine
CID 63363472
N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1-propan-2-ylpyrrolidin-3-amine
CID 133284331

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]piperazin-1-yl]ethanone (CID 133283161) is 1-[4-[2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CCNc2ccc(F)cc2S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]piperazin-1-yl]ethanone?
The InChIKey is XHGLONNAYVUWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F4N3O3S/c1-11(23)22-8-6-21(7-9-22)5-4-20-13-3-2-12(16)10-14(13)26(24,25)15(17,18)19/h2-3,10,20H,4-9H2,1H3.
What are the key properties of 1-[4-[2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]piperazin-1-yl]ethanone?
1-[4-[2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]piperazin-1-yl]ethanone has a molecular weight of 397.39 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 133283161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).