1-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfinylmethyl]piperidin-1-yl]ethanone

C21H21F4NO2S — CID 155231652

IUPAC1-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfinylmethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CS(=O)c2ccc(-c3ccc(C(F)(F)F)cc3F)cc2)CC1
InChIInChI=1S/C21H21F4NO2S/c1-14(27)26-10-8-15(9-11-26)13-29(28)18-5-2-16(3-6-18)19-7-4-17(12-20(19)22)21(23,24)25/h2-7,12,15H,8-11,13H2,1H3
InChIKeyFFEKMKDZTKIUEX-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.88
Rot. Bonds4

About 1-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfinylmethyl]piperidin-1-yl]ethanone

1-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfinylmethyl]piperidin-1-yl]ethanone (PubChem CID 155231652) has the molecular formula C21H21F4NO2S and a molecular weight of 427.46 g/mol. Its IUPAC name is 1-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfinylmethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfinylmethyl]piperidin-1-yl]ethanone
PubChem CID155231652
Molecular FormulaC21H21F4NO2S
Molecular Weight427.46 g/mol
Exact Mass427.12
IUPAC Name1-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfinylmethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CS(=O)c2ccc(-c3ccc(C(F)(F)F)cc3F)cc2)CC1
InChIInChI=1S/C21H21F4NO2S/c1-14(27)26-10-8-15(9-11-26)13-29(28)18-5-2-16(3-6-18)19-7-4-17(12-20(19)22)21(23,24)25/h2-7,12,15H,8-11,13H2,1H3
InChIKeyFFEKMKDZTKIUEX-UHFFFAOYSA-N
XLogP4.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfinylmethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfinylmethyl]piperidin-1-yl]ethanone (CID 155231652) is 1-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfinylmethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfinylmethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfinylmethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CS(=O)c2ccc(-c3ccc(C(F)(F)F)cc3F)cc2)CC1.
What is the InChIKey of 1-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfinylmethyl]piperidin-1-yl]ethanone?
The InChIKey is FFEKMKDZTKIUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO2S/c1-14(27)26-10-8-15(9-11-26)13-29(28)18-5-2-16(3-6-18)19-7-4-17(12-20(19)22)21(23,24)25/h2-7,12,15H,8-11,13H2,1H3.
What are the key properties of 1-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfinylmethyl]piperidin-1-yl]ethanone?
1-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfinylmethyl]piperidin-1-yl]ethanone has a molecular weight of 427.46 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfinylmethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 155231652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).