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

C18H14ClF3N2O2S — CID 18463757

IUPAC4-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole
SMILESCc1ccc(-c2nc(C(F)(F)F)[nH]c2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C18H14ClF3N2O2S/c1-10-3-4-12(9-14(10)19)16-15(23-17(24-16)18(20,21)22)11-5-7-13(8-6-11)27(2,25)26/h3-9H,1-2H3,(H,23,24)
InChIKeyAJSWTVNFTGRBKU-UHFFFAOYSA-N
MW414.84 g/mol
LogP5.13
Rot. Bonds3

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

4-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole (PubChem CID 18463757) has the molecular formula C18H14ClF3N2O2S and a molecular weight of 414.84 g/mol. Its IUPAC name is 4-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole.

Molecular Properties

Compound Name4-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole
PubChem CID18463757
Molecular FormulaC18H14ClF3N2O2S
Molecular Weight414.84 g/mol
Exact Mass414.04
IUPAC Name4-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole
SMILESCc1ccc(-c2nc(C(F)(F)F)[nH]c2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C18H14ClF3N2O2S/c1-10-3-4-12(9-14(10)19)16-15(23-17(24-16)18(20,21)22)11-5-7-13(8-6-11)27(2,25)26/h3-9H,1-2H3,(H,23,24)
InChIKeyAJSWTVNFTGRBKU-UHFFFAOYSA-N
XLogP5.13
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.84
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole?
The IUPAC name of 4-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole (CID 18463757) is 4-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole.
What is the SMILES notation for 4-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole?
The canonical SMILES for 4-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole is Cc1ccc(-c2nc(C(F)(F)F)[nH]c2-c2ccc(S(C)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole?
The InChIKey is AJSWTVNFTGRBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2S/c1-10-3-4-12(9-14(10)19)16-15(23-17(24-16)18(20,21)22)11-5-7-13(8-6-11)27(2,25)26/h3-9H,1-2H3,(H,23,24).
What are the key properties of 4-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole?
4-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole has a molecular weight of 414.84 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylphenyl)-5-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-1H-imidazole is sourced from PubChem (CID 18463757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).