2-[3-[2-[[ethyl-[2-(2-methylimidazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

C25H26F3N3O4 — CID 54672887

IUPAC2-[3-[2-[[ethyl-[2-(2-methylimidazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)Cn1ccnc1C
InChIInChI=1S/C25H26F3N3O4/c1-4-30(23(32)15-31-10-9-29-16(31)2)14-18-13-19(25(26,27)28)6-7-20(18)21-11-17(12-24(33)34)5-8-22(21)35-3/h5-11,13H,4,12,14-15H2,1-3H3,(H,33,34)
InChIKeyHTGNCVMXIJRERM-UHFFFAOYSA-N
MW489.49 g/mol
LogP4.56
Rot. Bonds9

About 2-[3-[2-[[ethyl-[2-(2-methylimidazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[[ethyl-[2-(2-methylimidazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 54672887) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is 2-[3-[2-[[ethyl-[2-(2-methylimidazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[ethyl-[2-(2-methylimidazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
PubChem CID54672887
Molecular FormulaC25H26F3N3O4
Molecular Weight489.49 g/mol
Exact Mass489.19
IUPAC Name2-[3-[2-[[ethyl-[2-(2-methylimidazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)Cn1ccnc1C
InChIInChI=1S/C25H26F3N3O4/c1-4-30(23(32)15-31-10-9-29-16(31)2)14-18-13-19(25(26,27)28)6-7-20(18)21-11-17(12-24(33)34)5-8-22(21)35-3/h5-11,13H,4,12,14-15H2,1-3H3,(H,33,34)
InChIKeyHTGNCVMXIJRERM-UHFFFAOYSA-N
XLogP4.56
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[2-[[ethyl-[2-(2-methylimidazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic 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

2-[3-[2-[[[2-(benzenesulfinyl)acetyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607321
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
2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 56924865
2-[3-[2-[[acetyl-(2-methylpyrimidin-4-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 56924899
2-[3-[2-[[[N-cyano-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 87071740
2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-5-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66606901
2-[3-[2-(tert-butylsulfonylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 45280405
[2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetyl]oxidanium
CID 148811020
2-[3-[2-[[ethyl(2-methylpropanoyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148904
2-[3-[2-[[ethyl-(2-phenylsulfanylacetyl)amino]methyl]-4-methylphenyl]-4-methoxyphenyl]acetic acid
CID 58148939
2-[3-[2-(methanesulfonamidomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 68719607

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[ethyl-[2-(2-methylimidazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[ethyl-[2-(2-methylimidazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (CID 54672887) is 2-[3-[2-[[ethyl-[2-(2-methylimidazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[ethyl-[2-(2-methylimidazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[ethyl-[2-(2-methylimidazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)Cn1ccnc1C.
What is the InChIKey of 2-[3-[2-[[ethyl-[2-(2-methylimidazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is HTGNCVMXIJRERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O4/c1-4-30(23(32)15-31-10-9-29-16(31)2)14-18-13-19(25(26,27)28)6-7-20(18)21-11-17(12-24(33)34)5-8-22(21)35-3/h5-11,13H,4,12,14-15H2,1-3H3,(H,33,34).
What are the key properties of 2-[3-[2-[[ethyl-[2-(2-methylimidazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[ethyl-[2-(2-methylimidazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 489.49 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[ethyl-[2-(2-methylimidazol-1-yl)acetyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 54672887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).