4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid

C12H8F3N3O3 — CID 595223

IUPAC4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1nc[nH]c1C(=O)O
InChIInChI=1S/C12H8F3N3O3/c13-12(14,15)6-1-3-7(4-2-6)18-10(19)8-9(11(20)21)17-5-16-8/h1-5H,(H,16,17)(H,18,19)(H,20,21)
InChIKeyLVAYSJVVDGBLCK-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.38
Rot. Bonds3

About 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid

4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid (PubChem CID 595223) has the molecular formula C12H8F3N3O3 and a molecular weight of 299.21 g/mol. Its IUPAC name is 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid
PubChem CID595223
Molecular FormulaC12H8F3N3O3
Molecular Weight299.21 g/mol
Exact Mass299.05
IUPAC Name4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1nc[nH]c1C(=O)O
InChIInChI=1S/C12H8F3N3O3/c13-12(14,15)6-1-3-7(4-2-6)18-10(19)8-9(11(20)21)17-5-16-8/h1-5H,(H,16,17)(H,18,19)(H,20,21)
InChIKeyLVAYSJVVDGBLCK-UHFFFAOYSA-N
XLogP2.38
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid (CID 595223) is 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid is O=C(Nc1ccc(C(F)(F)F)cc1)c1nc[nH]c1C(=O)O.
What is the InChIKey of 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is LVAYSJVVDGBLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O3/c13-12(14,15)6-1-3-7(4-2-6)18-10(19)8-9(11(20)21)17-5-16-8/h1-5H,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid?
4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 299.21 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethyl)phenyl]carbamoyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 595223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).