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

C24H25F6NO5S2 — CID 59447123

IUPAC2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone
SMILESCC(C)(C1CCN(C(=O)CS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F6NO5S2/c1-22(2,38(35,36)20-8-4-6-18(14-20)24(28,29)30)16-9-11-31(12-10-16)21(32)15-37(33,34)19-7-3-5-17(13-19)23(25,26)27/h3-8,13-14,16H,9-12,15H2,1-2H3
InChIKeyXUTZJCLTHIEETR-UHFFFAOYSA-N
MW585.59 g/mol
LogP4.99
Rot. Bonds6

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

2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone (PubChem CID 59447123) has the molecular formula C24H25F6NO5S2 and a molecular weight of 585.59 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone
PubChem CID59447123
Molecular FormulaC24H25F6NO5S2
Molecular Weight585.59 g/mol
Exact Mass585.11
IUPAC Name2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone
SMILESCC(C)(C1CCN(C(=O)CS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H25F6NO5S2/c1-22(2,38(35,36)20-8-4-6-18(14-20)24(28,29)30)16-9-11-31(12-10-16)21(32)15-37(33,34)19-7-3-5-17(13-19)23(25,26)27/h3-8,13-14,16H,9-12,15H2,1-2H3
InChIKeyXUTZJCLTHIEETR-UHFFFAOYSA-N
XLogP4.99
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.59
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-(4-fluoro-1,1-dioxidotetrahydro-2H-thiopyran-4-yl)(3-((4-fluorophenyl)sulfonyl)-3-(4-(perfluoropropan-2-yl)phenyl)pyrrolidin-1-yl)methanone
CID 118208184
1-[4-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 118217596
(1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
CID 118217911
[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-methyl-1,1-dioxothian-4-yl)methanone
CID 118217920
(4-ethyl-1,1-dioxothian-4-yl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
CID 118217922
[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 118217927
(R)-(1,1-dioxido-4-vinyltetrahydro-2H-thiopyran-4-yl)(3-((4-fluorophenyl)sulfonyl)-3-(4-(perfluoropropan-2-yl)phenyl)pyrrolidin-1-yl)methanone
CID 118208050
(1,1-dioxothian-4-yl)-[(3R)-3-(4-fluoro-3-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
CID 118217847
(1,1-dioxothian-4-yl)-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]methanone
CID 118217965
(1,1-Dioxo-1,4-thiazinan-4-yl)-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexyl]methanone
CID 123840483
1-[4-(Benzenesulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
CID 2591961
Tert-butyl 4-{[3-fluoro-5-(trifluoromethyl)benzenesulfonyl]methyl}piperidine-1-carboxylate
CID 51051547

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone (CID 59447123) is 2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone is CC(C)(C1CCN(C(=O)CS(=O)(=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]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone?
The InChIKey is XUTZJCLTHIEETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6NO5S2/c1-22(2,38(35,36)20-8-4-6-18(14-20)24(28,29)30)16-9-11-31(12-10-16)21(32)15-37(33,34)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]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone?
2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone has a molecular weight of 585.59 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]sulfonyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59447123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).