2-[4-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylpropanoic acid

C16H20F3NO5S — CID 132972742

IUPAC2-[4-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1(O)CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C16H20F3NO5S/c1-14(2,13(21)22)15(23)7-9-20(10-8-15)26(24,25)12-6-4-3-5-11(12)16(17,18)19/h3-6,23H,7-10H2,1-2H3,(H,21,22)
InChIKeyMRBRPJKFYUOSBA-UHFFFAOYSA-N
MW395.40 g/mol
LogP2.33
Rot. Bonds4

About 2-[4-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylpropanoic acid

2-[4-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylpropanoic acid (PubChem CID 132972742) has the molecular formula C16H20F3NO5S and a molecular weight of 395.40 g/mol. Its IUPAC name is 2-[4-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylpropanoic acid
PubChem CID132972742
Molecular FormulaC16H20F3NO5S
Molecular Weight395.40 g/mol
Exact Mass395.10
IUPAC Name2-[4-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1(O)CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C16H20F3NO5S/c1-14(2,13(21)22)15(23)7-9-20(10-8-15)26(24,25)12-6-4-3-5-11(12)16(17,18)19/h3-6,23H,7-10H2,1-2H3,(H,21,22)
InChIKeyMRBRPJKFYUOSBA-UHFFFAOYSA-N
XLogP2.33
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-[2-(trifluoromethyl)phenyl]sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 91116804
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 2487327
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394304
[3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine
CID 120777370
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 60956912
(3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol
CID 79410488
N-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119980070
[(1S,2R)-2-methylcyclopropyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925234
1-methyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxylic acid
CID 166530320
[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 43605303
N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanesulfonamide
CID 24678902
3,3-diphenyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-one
CID 67358907

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylpropanoic acid (CID 132972742) is 2-[4-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1(O)CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylpropanoic acid?
The InChIKey is MRBRPJKFYUOSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO5S/c1-14(2,13(21)22)15(23)7-9-20(10-8-15)26(24,25)12-6-4-3-5-11(12)16(17,18)19/h3-6,23H,7-10H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylpropanoic acid?
2-[4-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylpropanoic acid has a molecular weight of 395.40 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 132972742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).