3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid

C21H21F3N2O5 — CID 69314716

IUPAC3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
SMILESCC(=O)Nc1cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O5/c1-11-4-16(26-18(28)9-19(29)30)5-12(2)20(11)31-10-14-6-15(21(22,23)24)8-17(7-14)25-13(3)27/h4-8H,9-10H2,1-3H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyIUMFJEVXHVILAY-UHFFFAOYSA-N
MW438.40 g/mol
LogP4.27
Rot. Bonds7

About 3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid

3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid (PubChem CID 69314716) has the molecular formula C21H21F3N2O5 and a molecular weight of 438.40 g/mol. Its IUPAC name is 3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
PubChem CID69314716
Molecular FormulaC21H21F3N2O5
Molecular Weight438.40 g/mol
Exact Mass438.14
IUPAC Name3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
SMILESCC(=O)Nc1cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O5/c1-11-4-16(26-18(28)9-19(29)30)5-12(2)20(11)31-10-14-6-15(21(22,23)24)8-17(7-14)25-13(3)27/h4-8H,9-10H2,1-3H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyIUMFJEVXHVILAY-UHFFFAOYSA-N
XLogP4.27
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.40
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic 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

3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69244869
3-[4-[[3-(cyclobutylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 69244667
3-[3,5-dibromo-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 87883363
3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid
CID 87884375
3-[4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dibromo-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dimethyl-4-[[3-(propanoylamino)-5-(trifluoromethyl)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 173183312
2-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorophenyl]acetic acid
CID 69314424
3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69315446
2-[[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid
CID 69317757
3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-chlorophenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dibromoanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dichloroanilino]-3-oxopropanoic acid;3-[4-[(3-acetamido-5-methylphenyl)methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid
CID 173183322
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2,6-dimethylphenoxy)acetamide
CID 120605363
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 21111788
2-(4-acetamidophenyl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 9207196

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid (CID 69314716) is 3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid is CC(=O)Nc1cc(COc2c(C)cc(NC(=O)CC(=O)O)cc2C)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid?
The InChIKey is IUMFJEVXHVILAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O5/c1-11-4-16(26-18(28)9-19(29)30)5-12(2)20(11)31-10-14-6-15(21(22,23)24)8-17(7-14)25-13(3)27/h4-8H,9-10H2,1-3H3,(H,25,27)(H,26,28)(H,29,30).
What are the key properties of 3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid?
3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid has a molecular weight of 438.40 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dimethylanilino]-3-oxopropanoic acid is sourced from PubChem (CID 69314716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).