ethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate

C21H30F3NO4S — CID 59447369

IUPACethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate
SMILESCCOC(=O)C(C)(C)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H30F3NO4S/c1-6-29-18(26)19(2,3)25-12-10-15(11-13-25)20(4,5)30(27,28)17-9-7-8-16(14-17)21(22,23)24/h7-9,14-15H,6,10-13H2,1-5H3
InChIKeyWJORCFAUAPSQFK-UHFFFAOYSA-N
MW449.54 g/mol
LogP4.31
Rot. Bonds6

About ethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate

ethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate (PubChem CID 59447369) has the molecular formula C21H30F3NO4S and a molecular weight of 449.54 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate
PubChem CID59447369
Molecular FormulaC21H30F3NO4S
Molecular Weight449.54 g/mol
Exact Mass449.18
IUPAC Nameethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate
SMILESCCOC(=O)C(C)(C)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H30F3NO4S/c1-6-29-18(26)19(2,3)25-12-10-15(11-13-25)20(4,5)30(27,28)17-9-7-8-16(14-17)21(22,23)24/h7-9,14-15H,6,10-13H2,1-5H3
InChIKeyWJORCFAUAPSQFK-UHFFFAOYSA-N
XLogP4.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-methylpropanoate
CID 59614786
2-amino-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 68569535
3-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-1-one
CID 143785705
[2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride
CID 87469723
ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]-2-methylpropanoate
CID 143781759
(2R)-2-amino-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 71260767
3-amino-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanal;2,2,2-trifluoroacetic acid
CID 171930546
[1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]cyclopentyl]azanium
CID 59447130
[(1R)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]azanium
CID 59447245
[4-cyclopropyloxy-2,6-bis(methylsulfanyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447433
[4,6-dimethyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]pyrimidin-1-ium-1-yl] 2,2,2-trifluoroacetate
CID 87469076
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25256403

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate?
The IUPAC name of ethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate (CID 59447369) is ethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate is CCOC(=O)C(C)(C)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate?
The InChIKey is WJORCFAUAPSQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3NO4S/c1-6-29-18(26)19(2,3)25-12-10-15(11-13-25)20(4,5)30(27,28)17-9-7-8-16(14-17)21(22,23)24/h7-9,14-15H,6,10-13H2,1-5H3.
What are the key properties of ethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate?
ethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate has a molecular weight of 449.54 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate is sourced from PubChem (CID 59447369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).