2-[3-[4-(2,2-dimethylpropanoylamino)-2-(1,1,2-trifluoroethylsulfonylmethyl)phenoxy]-4-methoxyphenyl]acetic acid

C23H26F3NO7S — CID 66662158

IUPAC2-[3-[4-(2,2-dimethylpropanoylamino)-2-(1,1,2-trifluoroethylsulfonylmethyl)phenoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1Oc1ccc(NC(=O)C(C)(C)C)cc1CS(=O)(=O)C(F)(F)CF
InChIInChI=1S/C23H26F3NO7S/c1-22(2,3)21(30)27-16-6-8-17(15(11-16)12-35(31,32)23(25,26)13-24)34-19-9-14(10-20(28)29)5-7-18(19)33-4/h5-9,11H,10,12-13H2,1-4H3,(H,27,30)(H,28,29)
InChIKeySBDFISFVWUVTAV-UHFFFAOYSA-N
MW517.52 g/mol
LogP4.58
Rot. Bonds10

About 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(1,1,2-trifluoroethylsulfonylmethyl)phenoxy]-4-methoxyphenyl]acetic acid

2-[3-[4-(2,2-dimethylpropanoylamino)-2-(1,1,2-trifluoroethylsulfonylmethyl)phenoxy]-4-methoxyphenyl]acetic acid (PubChem CID 66662158) has the molecular formula C23H26F3NO7S and a molecular weight of 517.52 g/mol. Its IUPAC name is 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(1,1,2-trifluoroethylsulfonylmethyl)phenoxy]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(2,2-dimethylpropanoylamino)-2-(1,1,2-trifluoroethylsulfonylmethyl)phenoxy]-4-methoxyphenyl]acetic acid
PubChem CID66662158
Molecular FormulaC23H26F3NO7S
Molecular Weight517.52 g/mol
Exact Mass517.14
IUPAC Name2-[3-[4-(2,2-dimethylpropanoylamino)-2-(1,1,2-trifluoroethylsulfonylmethyl)phenoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1Oc1ccc(NC(=O)C(C)(C)C)cc1CS(=O)(=O)C(F)(F)CF
InChIInChI=1S/C23H26F3NO7S/c1-22(2,3)21(30)27-16-6-8-17(15(11-16)12-35(31,32)23(25,26)13-24)34-19-9-14(10-20(28)29)5-7-18(19)33-4/h5-9,11H,10,12-13H2,1-4H3,(H,27,30)(H,28,29)
InChIKeySBDFISFVWUVTAV-UHFFFAOYSA-N
XLogP4.58
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.52
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(1,1,2-trifluoroethylsulfonylmethyl)phenoxy]-4-methoxyphenyl]acetic acid with MolForge

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Related Compounds

CID 71268580
CID 71268580
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic acid
CID 66875617
2-[4-methoxy-3-[4-(2-methylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]phenyl]acetic acid
CID 44600918
methyl 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(2,2,2-trifluoroethylsulfanylmethyl)phenoxy]-4-methylphenyl]acetate
CID 58372819
2-[4-methoxy-3-[4-(pyridine-3-carbonylamino)-2-(sulfanylmethyl)phenoxy]phenyl]acetic acid
CID 89107575
2-[3-[(4-fluorophenyl)sulfamoyl]-4-methoxyphenyl]acetic acid
CID 56816264
2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid
CID 28759434
N-(4-methoxy-3-sulfamoylphenyl)-2,2-dimethylpropanamide
CID 43082414
2-[6-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-3-pyridinyl]acetic acid
CID 46208770
2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid
CID 44539529
2-[3-[2-(tert-butylsulfonylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 45280405
2-[3-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-5-chlorophenyl]acetic acid
CID 44599319

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(1,1,2-trifluoroethylsulfonylmethyl)phenoxy]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(1,1,2-trifluoroethylsulfonylmethyl)phenoxy]-4-methoxyphenyl]acetic acid (CID 66662158) is 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(1,1,2-trifluoroethylsulfonylmethyl)phenoxy]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(1,1,2-trifluoroethylsulfonylmethyl)phenoxy]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(1,1,2-trifluoroethylsulfonylmethyl)phenoxy]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1Oc1ccc(NC(=O)C(C)(C)C)cc1CS(=O)(=O)C(F)(F)CF.
What is the InChIKey of 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(1,1,2-trifluoroethylsulfonylmethyl)phenoxy]-4-methoxyphenyl]acetic acid?
The InChIKey is SBDFISFVWUVTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO7S/c1-22(2,3)21(30)27-16-6-8-17(15(11-16)12-35(31,32)23(25,26)13-24)34-19-9-14(10-20(28)29)5-7-18(19)33-4/h5-9,11H,10,12-13H2,1-4H3,(H,27,30)(H,28,29).
What are the key properties of 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(1,1,2-trifluoroethylsulfonylmethyl)phenoxy]-4-methoxyphenyl]acetic acid?
2-[3-[4-(2,2-dimethylpropanoylamino)-2-(1,1,2-trifluoroethylsulfonylmethyl)phenoxy]-4-methoxyphenyl]acetic acid has a molecular weight of 517.52 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,2-dimethylpropanoylamino)-2-(1,1,2-trifluoroethylsulfonylmethyl)phenoxy]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 66662158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).