1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid

C21H19F6NO6S — CID 18333743

IUPAC1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CCN1S(=O)(=O)c1ccc(OCc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C21H19F6NO6S/c22-20(23,24)13-2-1-12(17(9-13)21(25,26)27)11-34-15-3-5-16(6-4-15)35(32,33)28-8-7-14(29)10-18(28)19(30)31/h1-6,9,14,18,29H,7-8,10-11H2,(H,30,31)
InChIKeyMNIXYYOJOLGWAO-UHFFFAOYSA-N
MW527.44 g/mol
LogP3.90
Rot. Bonds6

About 1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid

1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid (PubChem CID 18333743) has the molecular formula C21H19F6NO6S and a molecular weight of 527.44 g/mol. Its IUPAC name is 1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid
PubChem CID18333743
Molecular FormulaC21H19F6NO6S
Molecular Weight527.44 g/mol
Exact Mass527.08
IUPAC Name1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CCN1S(=O)(=O)c1ccc(OCc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C21H19F6NO6S/c22-20(23,24)13-2-1-12(17(9-13)21(25,26)27)11-34-15-3-5-16(6-4-15)35(32,33)28-8-7-14(29)10-18(28)19(30)31/h1-6,9,14,18,29H,7-8,10-11H2,(H,30,31)
InChIKeyMNIXYYOJOLGWAO-UHFFFAOYSA-N
XLogP3.90
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.44
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-1-[4-[(2-phenylphenyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid
CID 18333696
4-hydroxy-1-[4-[(2-methyl-3-pyridinyl)methoxy]phenyl]sulfonylpiperidine-2-carboxylic acid
CID 18333793
1-[4-[(3-chlorophenyl)methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid
CID 18333820
(2S,4R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine-2-carboxylic acid
CID 138665283
1-[4-[(4-fluoro-2-methylphenyl)methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid
CID 18333821
3,3-difluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid
CID 18333762
methyl 3-[[4-[4-hydroxy-2-(hydroxycarbamoyl)piperidin-1-yl]sulfonylphenoxy]methyl]benzoate
CID 87888231
1-(4-ethoxyphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 16644597
1-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 87399686
[(2R,4R)-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-4-hydroxypiperidin-2-yl] N-hydroxycarbamate
CID 87888440
2-fluoro-1-[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-5-hydroxypiperidine-2-carboxylic acid
CID 174447941
(2R)-N-methyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 52510875

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid?
The IUPAC name of 1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid (CID 18333743) is 1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid is O=C(O)C1CC(O)CCN1S(=O)(=O)c1ccc(OCc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid?
The InChIKey is MNIXYYOJOLGWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6NO6S/c22-20(23,24)13-2-1-12(17(9-13)21(25,26)27)11-34-15-3-5-16(6-4-15)35(32,33)28-8-7-14(29)10-18(28)19(30)31/h1-6,9,14,18,29H,7-8,10-11H2,(H,30,31).
What are the key properties of 1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid?
1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid has a molecular weight of 527.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]sulfonyl-4-hydroxypiperidine-2-carboxylic acid is sourced from PubChem (CID 18333743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).