2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylic acid

C16H18F3NO5S — CID 67134141

IUPAC2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C1CCC(=O)N(C(=O)O)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO5S/c1-15(2,11-6-7-13(21)20(9-11)14(22)23)26(24,25)12-5-3-4-10(8-12)16(17,18)19/h3-5,8,11H,6-7,9H2,1-2H3,(H,22,23)
InChIKeySTJLVLAGHWSBNX-UHFFFAOYSA-N
MW393.38 g/mol
LogP3.17
Rot. Bonds3

About 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylic acid

2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylic acid (PubChem CID 67134141) has the molecular formula C16H18F3NO5S and a molecular weight of 393.38 g/mol. Its IUPAC name is 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylic acid
PubChem CID67134141
Molecular FormulaC16H18F3NO5S
Molecular Weight393.38 g/mol
Exact Mass393.09
IUPAC Name2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C1CCC(=O)N(C(=O)O)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO5S/c1-15(2,11-6-7-13(21)20(9-11)14(22)23)26(24,25)12-5-3-4-10(8-12)16(17,18)19/h3-5,8,11H,6-7,9H2,1-2H3,(H,22,23)
InChIKeySTJLVLAGHWSBNX-UHFFFAOYSA-N
XLogP3.17
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
CID 58348202
[2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride
CID 87469723
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
(4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
CID 87350951
ethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate
CID 59447369
4-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 25255293
(4R)-1-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-2-one
CID 45256088
[1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]cyclopentyl]azanium
CID 59447130
1-(2-bromo-4-methylphenyl)sulfonyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine
CID 71260752
(2R)-2-amino-3-phenyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 71260767
(5-fluoro-2-methylsulfonylphenyl)-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]azetidin-1-yl]methanone
CID 25255787

Frequently Asked Questions

What is the IUPAC name of 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylic acid (CID 67134141) is 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylic acid is CC(C)(C1CCC(=O)N(C(=O)O)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylic acid?
The InChIKey is STJLVLAGHWSBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO5S/c1-15(2,11-6-7-13(21)20(9-11)14(22)23)26(24,25)12-5-3-4-10(8-12)16(17,18)19/h3-5,8,11H,6-7,9H2,1-2H3,(H,22,23).
What are the key properties of 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylic acid?
2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylic acid has a molecular weight of 393.38 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67134141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).