[4-[1-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]-[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methanone

C22H23F4NO6S2 — CID 25255985

IUPAC[4-[1-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]-[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methanone
SMILESCC(C1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2OC(F)(F)F)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H23F4NO6S2/c1-14(35(31,32)17-5-3-16(23)4-6-17)15-9-11-27(12-10-15)21(28)19-8-7-18(34(2,29)30)13-20(19)33-22(24,25)26/h3-8,13-15H,9-12H2,1-2H3
InChIKeyAZAXLYKWMCGUPR-UHFFFAOYSA-N
MW537.55 g/mol
LogP3.84
Rot. Bonds6

About [4-[1-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]-[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methanone

[4-[1-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]-[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methanone (PubChem CID 25255985) has the molecular formula C22H23F4NO6S2 and a molecular weight of 537.55 g/mol. Its IUPAC name is [4-[1-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]-[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[1-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]-[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methanone
PubChem CID25255985
Molecular FormulaC22H23F4NO6S2
Molecular Weight537.55 g/mol
Exact Mass537.09
IUPAC Name[4-[1-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]-[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methanone
SMILESCC(C1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2OC(F)(F)F)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H23F4NO6S2/c1-14(35(31,32)17-5-3-16(23)4-6-17)15-9-11-27(12-10-15)21(28)19-8-7-18(34(2,29)30)13-20(19)33-22(24,25)26/h3-8,13-15H,9-12H2,1-2H3
InChIKeyAZAXLYKWMCGUPR-UHFFFAOYSA-N
XLogP3.84
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]-[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[1-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]-[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methanone (CID 25255985) is [4-[1-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]-[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[1-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]-[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[1-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]-[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methanone is CC(C1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2OC(F)(F)F)CC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of [4-[1-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]-[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is AZAXLYKWMCGUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4NO6S2/c1-14(35(31,32)17-5-3-16(23)4-6-17)15-9-11-27(12-10-15)21(28)19-8-7-18(34(2,29)30)13-20(19)33-22(24,25)26/h3-8,13-15H,9-12H2,1-2H3.
What are the key properties of [4-[1-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]-[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methanone?
[4-[1-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]-[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 537.55 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-fluorophenyl)sulfonylethyl]piperidin-1-yl]-[4-methylsulfonyl-2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 25255985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).