5-(3-chloro-4-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole

C18H13ClF4N2O2S — CID 139972082

IUPAC5-(3-chloro-4-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole
SMILESCc1ccc(-c2[nH]c(C(F)(F)F)nc2-c2ccc(S(C)(=O)=O)c(F)c2)cc1Cl
InChIInChI=1S/C18H13ClF4N2O2S/c1-9-3-4-10(7-12(9)19)15-16(25-17(24-15)18(21,22)23)11-5-6-14(13(20)8-11)28(2,26)27/h3-8H,1-2H3,(H,24,25)
InChIKeyUJWJLEDCHSTQQH-UHFFFAOYSA-N
MW432.83 g/mol
LogP5.27
Rot. Bonds3

About 5-(3-chloro-4-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole

5-(3-chloro-4-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole (PubChem CID 139972082) has the molecular formula C18H13ClF4N2O2S and a molecular weight of 432.83 g/mol. Its IUPAC name is 5-(3-chloro-4-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole.

Molecular Properties

Compound Name5-(3-chloro-4-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole
PubChem CID139972082
Molecular FormulaC18H13ClF4N2O2S
Molecular Weight432.83 g/mol
Exact Mass432.03
IUPAC Name5-(3-chloro-4-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole
SMILESCc1ccc(-c2[nH]c(C(F)(F)F)nc2-c2ccc(S(C)(=O)=O)c(F)c2)cc1Cl
InChIInChI=1S/C18H13ClF4N2O2S/c1-9-3-4-10(7-12(9)19)15-16(25-17(24-15)18(21,22)23)11-5-6-14(13(20)8-11)28(2,26)27/h3-8H,1-2H3,(H,24,25)
InChIKeyUJWJLEDCHSTQQH-UHFFFAOYSA-N
XLogP5.27
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.83
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole?
The IUPAC name of 5-(3-chloro-4-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole (CID 139972082) is 5-(3-chloro-4-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole.
What is the SMILES notation for 5-(3-chloro-4-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole?
The canonical SMILES for 5-(3-chloro-4-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole is Cc1ccc(-c2[nH]c(C(F)(F)F)nc2-c2ccc(S(C)(=O)=O)c(F)c2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole?
The InChIKey is UJWJLEDCHSTQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF4N2O2S/c1-9-3-4-10(7-12(9)19)15-16(25-17(24-15)18(21,22)23)11-5-6-14(13(20)8-11)28(2,26)27/h3-8H,1-2H3,(H,24,25).
What are the key properties of 5-(3-chloro-4-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole?
5-(3-chloro-4-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole has a molecular weight of 432.83 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylphenyl)-4-(3-fluoro-4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole is sourced from PubChem (CID 139972082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).