2-[3-(trifluoromethyl)phenyl]sulfinyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone

C24H25F6NO4S2 — CID 59447328

IUPAC2-[3-(trifluoromethyl)phenyl]sulfinyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone
SMILESCC(C)(C1CCN(C(=O)CS(=O)c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F6NO4S2/c1-22(2,37(34,35)20-8-4-6-18(14-20)24(28,29)30)16-9-11-31(12-10-16)21(32)15-36(33)19-7-3-5-17(13-19)23(25,26)27/h3-8,13-14,16H,9-12,15H2,1-2H3
InChIKeyDOWBNVAVWKPEFY-UHFFFAOYSA-N
MW569.59 g/mol
LogP5.32
Rot. Bonds6

About 2-[3-(trifluoromethyl)phenyl]sulfinyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone

2-[3-(trifluoromethyl)phenyl]sulfinyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone (PubChem CID 59447328) has the molecular formula C24H25F6NO4S2 and a molecular weight of 569.59 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]sulfinyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]sulfinyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone
PubChem CID59447328
Molecular FormulaC24H25F6NO4S2
Molecular Weight569.59 g/mol
Exact Mass569.11
IUPAC Name2-[3-(trifluoromethyl)phenyl]sulfinyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone
SMILESCC(C)(C1CCN(C(=O)CS(=O)c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F6NO4S2/c1-22(2,37(34,35)20-8-4-6-18(14-20)24(28,29)30)16-9-11-31(12-10-16)21(32)15-36(33)19-7-3-5-17(13-19)23(25,26)27/h3-8,13-14,16H,9-12,15H2,1-2H3
InChIKeyDOWBNVAVWKPEFY-UHFFFAOYSA-N
XLogP5.32
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.59
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]sulfinyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]sulfinyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone (CID 59447328) is 2-[3-(trifluoromethyl)phenyl]sulfinyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]sulfinyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]sulfinyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone is CC(C)(C1CCN(C(=O)CS(=O)c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]sulfinyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone?
The InChIKey is DOWBNVAVWKPEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6NO4S2/c1-22(2,37(34,35)20-8-4-6-18(14-20)24(28,29)30)16-9-11-31(12-10-16)21(32)15-36(33)19-7-3-5-17(13-19)23(25,26)27/h3-8,13-14,16H,9-12,15H2,1-2H3.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]sulfinyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone?
2-[3-(trifluoromethyl)phenyl]sulfinyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone has a molecular weight of 569.59 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]sulfinyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59447328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).