3-(4-fluorophenyl)-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]imidazole-4-carboxylic acid

C20H16F4N2O2 — CID 71117805

IUPAC3-(4-fluorophenyl)-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]imidazole-4-carboxylic acid
SMILESCC(C)(Cc1c(F)ccc(F)c1F)c1ncc(C(=O)O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H16F4N2O2/c1-20(2,9-13-14(22)7-8-15(23)17(13)24)19-25-10-16(18(27)28)26(19)12-5-3-11(21)4-6-12/h3-8,10H,9H2,1-2H3,(H,27,28)
InChIKeyIUXVNVKMZVWEBR-UHFFFAOYSA-N
MW392.35 g/mol
LogP4.65
Rot. Bonds5

About 3-(4-fluorophenyl)-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]imidazole-4-carboxylic acid

3-(4-fluorophenyl)-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]imidazole-4-carboxylic acid (PubChem CID 71117805) has the molecular formula C20H16F4N2O2 and a molecular weight of 392.35 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]imidazole-4-carboxylic acid
PubChem CID71117805
Molecular FormulaC20H16F4N2O2
Molecular Weight392.35 g/mol
Exact Mass392.11
IUPAC Name3-(4-fluorophenyl)-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]imidazole-4-carboxylic acid
SMILESCC(C)(Cc1c(F)ccc(F)c1F)c1ncc(C(=O)O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H16F4N2O2/c1-20(2,9-13-14(22)7-8-15(23)17(13)24)19-25-10-16(18(27)28)26(19)12-5-3-11(21)4-6-12/h3-8,10H,9H2,1-2H3,(H,27,28)
InChIKeyIUXVNVKMZVWEBR-UHFFFAOYSA-N
XLogP4.65
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]imidazole-4-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]imidazole-4-carboxylic acid (CID 71117805) is 3-(4-fluorophenyl)-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]imidazole-4-carboxylic acid is CC(C)(Cc1c(F)ccc(F)c1F)c1ncc(C(=O)O)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]imidazole-4-carboxylic acid?
The InChIKey is IUXVNVKMZVWEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N2O2/c1-20(2,9-13-14(22)7-8-15(23)17(13)24)19-25-10-16(18(27)28)26(19)12-5-3-11(21)4-6-12/h3-8,10H,9H2,1-2H3,(H,27,28).
What are the key properties of 3-(4-fluorophenyl)-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]imidazole-4-carboxylic acid?
3-(4-fluorophenyl)-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]imidazole-4-carboxylic acid has a molecular weight of 392.35 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[2-methyl-1-(2,3,6-trifluorophenyl)propan-2-yl]imidazole-4-carboxylic acid is sourced from PubChem (CID 71117805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).