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'}

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Related Compounds

2-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazole-4-carboxylic acid
CID 71137020
3-(4-fluorophenyl)-2-(2,3,6-trifluorophenyl)imidazole-4-carboxylic acid
CID 71117907
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-(4-fluorophenyl)-N-methyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]imidazole-4-carboxamide
CID 71117760
2-[1-(4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337040
3-(4-fluorophenyl)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanylimidazole-4-carboxylic acid
CID 4798076
3-(4-fluorophenyl)-2-[2-(2,3,6-trifluorophenyl)ethenyl]imidazole-4-carboxylic acid
CID 173493498
2-[1-(3-cyano-4-fluorophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81336738
(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxylate
CID 18085557
N-[5-[(2,6-difluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]acetamide
CID 118577164
N-(5-chloro-2-fluorophenyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carboxamide
CID 16548329
N'-benzoyl-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide
CID 30532232
3-(4-fluorophenyl)-2-methylsulfanyl-N-propan-2-ylimidazole-4-carboxamide
CID 18124051

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).