4-hydroxy-1-[3-methyl-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid

C21H22F3NO6S — CID 18333760

IUPAC4-hydroxy-1-[3-methyl-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCC(O)CC2C(=O)O)ccc1OCc1ccccc1C(F)(F)F
InChIInChI=1S/C21H22F3NO6S/c1-13-10-16(32(29,30)25-9-8-15(26)11-18(25)20(27)28)6-7-19(13)31-12-14-4-2-3-5-17(14)21(22,23)24/h2-7,10,15,18,26H,8-9,11-12H2,1H3,(H,27,28)
InChIKeyBRGVPHMVBNWWRC-UHFFFAOYSA-N
MW473.47 g/mol
LogP3.19
Rot. Bonds6

About 4-hydroxy-1-[3-methyl-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid

4-hydroxy-1-[3-methyl-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid (PubChem CID 18333760) has the molecular formula C21H22F3NO6S and a molecular weight of 473.47 g/mol. Its IUPAC name is 4-hydroxy-1-[3-methyl-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[3-methyl-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid
PubChem CID18333760
Molecular FormulaC21H22F3NO6S
Molecular Weight473.47 g/mol
Exact Mass473.11
IUPAC Name4-hydroxy-1-[3-methyl-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CCC(O)CC2C(=O)O)ccc1OCc1ccccc1C(F)(F)F
InChIInChI=1S/C21H22F3NO6S/c1-13-10-16(32(29,30)25-9-8-15(26)11-18(25)20(27)28)6-7-19(13)31-12-14-4-2-3-5-17(14)21(22,23)24/h2-7,10,15,18,26H,8-9,11-12H2,1H3,(H,27,28)
InChIKeyBRGVPHMVBNWWRC-UHFFFAOYSA-N
XLogP3.19
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[3-methyl-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[3-methyl-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid (CID 18333760) is 4-hydroxy-1-[3-methyl-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[3-methyl-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[3-methyl-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid is Cc1cc(S(=O)(=O)N2CCC(O)CC2C(=O)O)ccc1OCc1ccccc1C(F)(F)F.
What is the InChIKey of 4-hydroxy-1-[3-methyl-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid?
The InChIKey is BRGVPHMVBNWWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO6S/c1-13-10-16(32(29,30)25-9-8-15(26)11-18(25)20(27)28)6-7-19(13)31-12-14-4-2-3-5-17(14)21(22,23)24/h2-7,10,15,18,26H,8-9,11-12H2,1H3,(H,27,28).
What are the key properties of 4-hydroxy-1-[3-methyl-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid?
4-hydroxy-1-[3-methyl-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid has a molecular weight of 473.47 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[3-methyl-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 18333760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).