1-[4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone

C21H20F5NO3S — CID 155212352

IUPAC1-[4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H20F5NO3S/c1-13(28)27-8-6-14(7-9-27)12-31(29,30)20-5-2-15(10-18(20)21(24,25)26)17-4-3-16(22)11-19(17)23/h2-5,10-11,14H,6-9,12H2,1H3
InChIKeyVAEBLSFMOMOVIL-UHFFFAOYSA-N
MW461.45 g/mol
LogP4.68
Rot. Bonds4

About 1-[4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone

1-[4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone (PubChem CID 155212352) has the molecular formula C21H20F5NO3S and a molecular weight of 461.45 g/mol. Its IUPAC name is 1-[4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone
PubChem CID155212352
Molecular FormulaC21H20F5NO3S
Molecular Weight461.45 g/mol
Exact Mass461.11
IUPAC Name1-[4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H20F5NO3S/c1-13(28)27-8-6-14(7-9-27)12-31(29,30)20-5-2-15(10-18(20)21(24,25)26)17-4-3-16(22)11-19(17)23/h2-5,10-11,14H,6-9,12H2,1H3
InChIKeyVAEBLSFMOMOVIL-UHFFFAOYSA-N
XLogP4.68
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone (CID 155212352) is 1-[4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone?
The InChIKey is VAEBLSFMOMOVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5NO3S/c1-13(28)27-8-6-14(7-9-27)12-31(29,30)20-5-2-15(10-18(20)21(24,25)26)17-4-3-16(22)11-19(17)23/h2-5,10-11,14H,6-9,12H2,1H3.
What are the key properties of 1-[4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone?
1-[4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone has a molecular weight of 461.45 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2,4-difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 155212352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).