1-[5-[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid

C20H16F3N3O4 — CID 87676399

IUPAC1-[5-[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid
SMILESCON(C(=O)c1ccc(C)c(-n2cnc(C(=O)O)c2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N3O4/c1-12-6-7-13(8-17(12)25-10-16(19(28)29)24-11-25)18(27)26(30-2)15-5-3-4-14(9-15)20(21,22)23/h3-11H,1-2H3,(H,28,29)
InChIKeyPYEDZXNTLVHFOD-UHFFFAOYSA-N
MW419.36 g/mol
LogP4.11
Rot. Bonds5

About 1-[5-[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid

1-[5-[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid (PubChem CID 87676399) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is 1-[5-[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid
PubChem CID87676399
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC Name1-[5-[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid
SMILESCON(C(=O)c1ccc(C)c(-n2cnc(C(=O)O)c2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N3O4/c1-12-6-7-13(8-17(12)25-10-16(19(28)29)24-11-25)18(27)26(30-2)15-5-3-4-14(9-15)20(21,22)23/h3-11H,1-2H3,(H,28,29)
InChIKeyPYEDZXNTLVHFOD-UHFFFAOYSA-N
XLogP4.11
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[5-[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[5-[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid (CID 87676399) is 1-[5-[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[5-[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[5-[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid is CON(C(=O)c1ccc(C)c(-n2cnc(C(=O)O)c2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[5-[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid?
The InChIKey is PYEDZXNTLVHFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c1-12-6-7-13(8-17(12)25-10-16(19(28)29)24-11-25)18(27)26(30-2)15-5-3-4-14(9-15)20(21,22)23/h3-11H,1-2H3,(H,28,29).
What are the key properties of 1-[5-[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid?
1-[5-[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid has a molecular weight of 419.36 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 87676399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).