[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

C24H26F3NO5S — CID 42974439

IUPAC[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(C)c1
InChIInChI=1S/C24H26F3NO5S/c1-15-11-16(2)22(17(3)12-15)21(29)14-33-23(30)18-7-9-28(10-8-18)34(31,32)20-6-4-5-19(13-20)24(25,26)27/h4-6,11-13,18H,7-10,14H2,1-3H3
InChIKeyVALZCOAGSAYUIT-UHFFFAOYSA-N
MW497.54 g/mol
LogP4.46
Rot. Bonds6

About [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 42974439) has the molecular formula C24H26F3NO5S and a molecular weight of 497.54 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID42974439
Molecular FormulaC24H26F3NO5S
Molecular Weight497.54 g/mol
Exact Mass497.15
IUPAC Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCc1cc(C)c(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(C)c1
InChIInChI=1S/C24H26F3NO5S/c1-15-11-16(2)22(17(3)12-15)21(29)14-33-23(30)18-7-9-28(10-8-18)34(31,32)20-6-4-5-19(13-20)24(25,26)27/h4-6,11-13,18H,7-10,14H2,1-3H3
InChIKeyVALZCOAGSAYUIT-UHFFFAOYSA-N
XLogP4.46
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-morpholin-4-yl-2-oxoethyl) 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 55319600
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 46602547
(2-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791129
3-cyanopropyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46675433
(3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791128
(2-ethoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 31400592
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 18281480
(5-acetyl-2-methoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791077
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 42964870
azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
CID 26500737
[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 41236492

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 42974439) is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is Cc1cc(C)c(C(=O)COC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is VALZCOAGSAYUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO5S/c1-15-11-16(2)22(17(3)12-15)21(29)14-33-23(30)18-7-9-28(10-8-18)34(31,32)20-6-4-5-19(13-20)24(25,26)27/h4-6,11-13,18H,7-10,14H2,1-3H3.
What are the key properties of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 497.54 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 42974439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).