3-(4-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]imidazole-4-carboxylic acid

C18H12F4N2O2S — CID 45287399

IUPAC3-(4-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(SCc2ccccc2C(F)(F)F)n1-c1ccc(F)cc1
InChIInChI=1S/C18H12F4N2O2S/c19-12-5-7-13(8-6-12)24-15(16(25)26)9-23-17(24)27-10-11-3-1-2-4-14(11)18(20,21)22/h1-9H,10H2,(H,25,26)
InChIKeyHAYHSRGOTBTFQK-UHFFFAOYSA-N
MW396.37 g/mol
LogP5.02
Rot. Bonds5

About 3-(4-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]imidazole-4-carboxylic acid

3-(4-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]imidazole-4-carboxylic acid (PubChem CID 45287399) has the molecular formula C18H12F4N2O2S and a molecular weight of 396.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]imidazole-4-carboxylic acid
PubChem CID45287399
Molecular FormulaC18H12F4N2O2S
Molecular Weight396.37 g/mol
Exact Mass396.06
IUPAC Name3-(4-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(SCc2ccccc2C(F)(F)F)n1-c1ccc(F)cc1
InChIInChI=1S/C18H12F4N2O2S/c19-12-5-7-13(8-6-12)24-15(16(25)26)9-23-17(24)27-10-11-3-1-2-4-14(11)18(20,21)22/h1-9H,10H2,(H,25,26)
InChIKeyHAYHSRGOTBTFQK-UHFFFAOYSA-N
XLogP5.02
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 14305204
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CID 14769734
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CID 16128981
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CID 16128982
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CID 16128983
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CID 18363449
CID 18363449

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]imidazole-4-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]imidazole-4-carboxylic acid (CID 45287399) is 3-(4-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]imidazole-4-carboxylic acid is O=C(O)c1cnc(SCc2ccccc2C(F)(F)F)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]imidazole-4-carboxylic acid?
The InChIKey is HAYHSRGOTBTFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2O2S/c19-12-5-7-13(8-6-12)24-15(16(25)26)9-23-17(24)27-10-11-3-1-2-4-14(11)18(20,21)22/h1-9H,10H2,(H,25,26).
What are the key properties of 3-(4-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]imidazole-4-carboxylic acid?
3-(4-fluorophenyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]imidazole-4-carboxylic acid has a molecular weight of 396.37 g/mol, XLogP of 5.02, 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-(trifluoromethyl)phenyl]methylsulfanyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 45287399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).