2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]phenoxy]acetic acid

C22H18F4N2O5S — CID 46898400

IUPAC2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]phenoxy]acetic acid
SMILESCN(Cc1ccc(OCC(=O)O)c(-c2cncc(C(F)(F)F)c2)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H18F4N2O5S/c1-28(34(31,32)18-5-3-17(23)4-6-18)12-14-2-7-20(33-13-21(29)30)19(8-14)15-9-16(11-27-10-15)22(24,25)26/h2-11H,12-13H2,1H3,(H,29,30)
InChIKeyCLHSOZTVUYZHLW-UHFFFAOYSA-N
MW498.45 g/mol
LogP4.19
Rot. Bonds8

About 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]phenoxy]acetic acid

2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]phenoxy]acetic acid (PubChem CID 46898400) has the molecular formula C22H18F4N2O5S and a molecular weight of 498.45 g/mol. Its IUPAC name is 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]phenoxy]acetic acid
PubChem CID46898400
Molecular FormulaC22H18F4N2O5S
Molecular Weight498.45 g/mol
Exact Mass498.09
IUPAC Name2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]phenoxy]acetic acid
SMILESCN(Cc1ccc(OCC(=O)O)c(-c2cncc(C(F)(F)F)c2)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H18F4N2O5S/c1-28(34(31,32)18-5-3-17(23)4-6-18)12-14-2-7-20(33-13-21(29)30)19(8-14)15-9-16(11-27-10-15)22(24,25)26/h2-11H,12-13H2,1H3,(H,29,30)
InChIKeyCLHSOZTVUYZHLW-UHFFFAOYSA-N
XLogP4.19
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-hydroxyphenyl)phenoxy]acetic acid
CID 67528252
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1-oxidopyridin-1-ium-3-yl)phenoxy]acetic acid
CID 67527728
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-(1H-indol-6-yl)phenoxy]acetic acid
CID 46898637
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46898789
2-[2-(3,5-difluorophenyl)-4-[[(3-fluoro-4-methoxyphenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46899076
4-fluoro-N-[[4-[(4-methoxyphenyl)methoxy]-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylbenzenesulfonamide
CID 66868532
2-[4-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 67527773
2-[4-[[(3-fluorophenyl)sulfonyl-methylamino]methyl]-2-(3-methylsulfonylphenyl)phenoxy]acetic acid
CID 67528281
2-[2-(3-cyano-5-fluorophenyl)-4-[[(3,5-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 46898178
2-[2-(3-aminophenyl)-4-[[(3,4-difluorophenyl)sulfonyl-methylamino]methyl]phenoxy]acetic acid
CID 89025866
4-fluoro-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 112787889
2-[4-[[(4-methoxyphenyl)sulfinyl-methylamino]methyl]-2-[3-(trifluoromethyl)phenyl]phenoxy]acetic acid
CID 70845568

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]phenoxy]acetic acid (CID 46898400) is 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]phenoxy]acetic acid is CN(Cc1ccc(OCC(=O)O)c(-c2cncc(C(F)(F)F)c2)c1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]phenoxy]acetic acid?
The InChIKey is CLHSOZTVUYZHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N2O5S/c1-28(34(31,32)18-5-3-17(23)4-6-18)12-14-2-7-20(33-13-21(29)30)19(8-14)15-9-16(11-27-10-15)22(24,25)26/h2-11H,12-13H2,1H3,(H,29,30).
What are the key properties of 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]phenoxy]acetic acid?
2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]phenoxy]acetic acid has a molecular weight of 498.45 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-2-[5-(trifluoromethyl)-3-pyridinyl]phenoxy]acetic acid is sourced from PubChem (CID 46898400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).