3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylic acid

C17H10F4N2O2S — CID 71117327

IUPAC3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(SCc2c(F)ccc(F)c2F)n1-c1ccc(F)cc1
InChIInChI=1S/C17H10F4N2O2S/c18-9-1-3-10(4-2-9)23-14(16(24)25)7-22-17(23)26-8-11-12(19)5-6-13(20)15(11)21/h1-7H,8H2,(H,24,25)
InChIKeyNUUXJUWUKIIAIG-UHFFFAOYSA-N
MW382.34 g/mol
LogP4.42
Rot. Bonds5

About 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylic acid

3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylic acid (PubChem CID 71117327) has the molecular formula C17H10F4N2O2S and a molecular weight of 382.34 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylic acid
PubChem CID71117327
Molecular FormulaC17H10F4N2O2S
Molecular Weight382.34 g/mol
Exact Mass382.04
IUPAC Name3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(SCc2c(F)ccc(F)c2F)n1-c1ccc(F)cc1
InChIInChI=1S/C17H10F4N2O2S/c18-9-1-3-10(4-2-9)23-14(16(24)25)7-22-17(23)26-8-11-12(19)5-6-13(20)15(11)21/h1-7H,8H2,(H,24,25)
InChIKeyNUUXJUWUKIIAIG-UHFFFAOYSA-N
XLogP4.42
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]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 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylic acid (CID 71117327) is 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylic acid is O=C(O)c1cnc(SCc2c(F)ccc(F)c2F)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylic acid?
The InChIKey is NUUXJUWUKIIAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4N2O2S/c18-9-1-3-10(4-2-9)23-14(16(24)25)7-22-17(23)26-8-11-12(19)5-6-13(20)15(11)21/h1-7H,8H2,(H,24,25).
What are the key properties of 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylic acid?
3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylic acid has a molecular weight of 382.34 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 71117327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).