1-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]sulfonylphenyl]ethanone

C22H24F3NO3S — CID 46087027

IUPAC1-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC(CCc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H24F3NO3S/c1-16(27)19-6-10-21(11-7-19)30(28,29)26-14-12-18(13-15-26)3-2-17-4-8-20(9-5-17)22(23,24)25/h4-11,18H,2-3,12-15H2,1H3
InChIKeyDLUDKRJWRQPLMC-UHFFFAOYSA-N
MW439.50 g/mol
LogP4.94
Rot. Bonds6

About 1-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 46087027) has the molecular formula C22H24F3NO3S and a molecular weight of 439.50 g/mol. Its IUPAC name is 1-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]sulfonylphenyl]ethanone
PubChem CID46087027
Molecular FormulaC22H24F3NO3S
Molecular Weight439.50 g/mol
Exact Mass439.14
IUPAC Name1-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC(CCc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H24F3NO3S/c1-16(27)19-6-10-21(11-7-19)30(28,29)26-14-12-18(13-15-26)3-2-17-4-8-20(9-5-17)22(23,24)25/h4-11,18H,2-3,12-15H2,1H3
InChIKeyDLUDKRJWRQPLMC-UHFFFAOYSA-N
XLogP4.94
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 54.94
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-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]sulfonylphenyl]ethanone (CID 46087027) is 1-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCC(CCc3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is DLUDKRJWRQPLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO3S/c1-16(27)19-6-10-21(11-7-19)30(28,29)26-14-12-18(13-15-26)3-2-17-4-8-20(9-5-17)22(23,24)25/h4-11,18H,2-3,12-15H2,1H3.
What are the key properties of 1-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 439.50 g/mol, XLogP of 4.94, 6 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-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 46087027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).