2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid

C26H24F3NO5 — CID 44539529

IUPAC2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1Oc1ccc(C(F)(F)F)cc1CN(Cc1ccccc1)C(C)=O
InChIInChI=1S/C26H24F3NO5/c1-17(31)30(15-18-6-4-3-5-7-18)16-20-14-21(26(27,28)29)9-11-22(20)35-24-12-19(13-25(32)33)8-10-23(24)34-2/h3-12,14H,13,15-16H2,1-2H3,(H,32,33)
InChIKeyKFQUVTRJKGCULL-UHFFFAOYSA-N
MW487.47 g/mol
LogP5.68
Rot. Bonds9

About 2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid

2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid (PubChem CID 44539529) has the molecular formula C26H24F3NO5 and a molecular weight of 487.47 g/mol. Its IUPAC name is 2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid
PubChem CID44539529
Molecular FormulaC26H24F3NO5
Molecular Weight487.47 g/mol
Exact Mass487.16
IUPAC Name2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1Oc1ccc(C(F)(F)F)cc1CN(Cc1ccccc1)C(C)=O
InChIInChI=1S/C26H24F3NO5/c1-17(31)30(15-18-6-4-3-5-7-18)16-20-14-21(26(27,28)29)9-11-22(20)35-24-12-19(13-25(32)33)8-10-23(24)34-2/h3-12,14H,13,15-16H2,1-2H3,(H,32,33)
InChIKeyKFQUVTRJKGCULL-UHFFFAOYSA-N
XLogP5.68
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.47
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 56924865
2-[3-[2-[[acetyl(carboxymethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607781
2-[3-[2-[[ethyl(2-phenylethoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 150791137
1-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 3849975
2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66606901
2-[3-[2-[[[2-(benzenesulfinyl)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607321
2-[3-[2-[[acetyl-[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607591
2-[3-[2-[[[[benzyl(ethyl)amino]-hydroxymethyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 143845580
N-benzyl-N-[[2-[2-methoxy-5-(2-trimethylsilylethynyl)-3-pyridinyl]-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 67212387
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 11678756
2-[3-[2-[[ethyl-(4-methoxyphenyl)sulfonylamino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 44539342
methyl 2-[3-[2-[[ethyl-(2-phenylacetyl)amino]methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
CID 58288530

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid (CID 44539529) is 2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1Oc1ccc(C(F)(F)F)cc1CN(Cc1ccccc1)C(C)=O.
What is the InChIKey of 2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid?
The InChIKey is KFQUVTRJKGCULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO5/c1-17(31)30(15-18-6-4-3-5-7-18)16-20-14-21(26(27,28)29)9-11-22(20)35-24-12-19(13-25(32)33)8-10-23(24)34-2/h3-12,14H,13,15-16H2,1-2H3,(H,32,33).
What are the key properties of 2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid has a molecular weight of 487.47 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenoxy]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 44539529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).