2-methyl-1-[3-(4-methylsulfanylphenoxy)phenyl]-4-(trifluoromethyl)benzimidazole

C22H17F3N2OS — CID 143830770

IUPAC2-methyl-1-[3-(4-methylsulfanylphenoxy)phenyl]-4-(trifluoromethyl)benzimidazole
SMILESCSc1ccc(Oc2cccc(-n3c(C)nc4c(C(F)(F)F)cccc43)c2)cc1
InChIInChI=1S/C22H17F3N2OS/c1-14-26-21-19(22(23,24)25)7-4-8-20(21)27(14)15-5-3-6-17(13-15)28-16-9-11-18(29-2)12-10-16/h3-13H,1-2H3
InChIKeyMZHQKTIPUORZSD-UHFFFAOYSA-N
MW414.45 g/mol
LogP6.87
Rot. Bonds4

About 2-methyl-1-[3-(4-methylsulfanylphenoxy)phenyl]-4-(trifluoromethyl)benzimidazole

2-methyl-1-[3-(4-methylsulfanylphenoxy)phenyl]-4-(trifluoromethyl)benzimidazole (PubChem CID 143830770) has the molecular formula C22H17F3N2OS and a molecular weight of 414.45 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methylsulfanylphenoxy)phenyl]-4-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methylsulfanylphenoxy)phenyl]-4-(trifluoromethyl)benzimidazole
PubChem CID143830770
Molecular FormulaC22H17F3N2OS
Molecular Weight414.45 g/mol
Exact Mass414.10
IUPAC Name2-methyl-1-[3-(4-methylsulfanylphenoxy)phenyl]-4-(trifluoromethyl)benzimidazole
SMILESCSc1ccc(Oc2cccc(-n3c(C)nc4c(C(F)(F)F)cccc43)c2)cc1
InChIInChI=1S/C22H17F3N2OS/c1-14-26-21-19(22(23,24)25)7-4-8-20(21)27(14)15-5-3-6-17(13-15)28-16-9-11-18(29-2)12-10-16/h3-13H,1-2H3
InChIKeyMZHQKTIPUORZSD-UHFFFAOYSA-N
XLogP6.87
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.45
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methyl-1-[3-(4-methylsulfanylphenoxy)phenyl]-4-(trifluoromethyl)benzimidazole 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 2-methyl-1-[3-(4-methylsulfanylphenoxy)phenyl]-4-(trifluoromethyl)benzimidazole?
The IUPAC name of 2-methyl-1-[3-(4-methylsulfanylphenoxy)phenyl]-4-(trifluoromethyl)benzimidazole (CID 143830770) is 2-methyl-1-[3-(4-methylsulfanylphenoxy)phenyl]-4-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 2-methyl-1-[3-(4-methylsulfanylphenoxy)phenyl]-4-(trifluoromethyl)benzimidazole?
The canonical SMILES for 2-methyl-1-[3-(4-methylsulfanylphenoxy)phenyl]-4-(trifluoromethyl)benzimidazole is CSc1ccc(Oc2cccc(-n3c(C)nc4c(C(F)(F)F)cccc43)c2)cc1.
What is the InChIKey of 2-methyl-1-[3-(4-methylsulfanylphenoxy)phenyl]-4-(trifluoromethyl)benzimidazole?
The InChIKey is MZHQKTIPUORZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2OS/c1-14-26-21-19(22(23,24)25)7-4-8-20(21)27(14)15-5-3-6-17(13-15)28-16-9-11-18(29-2)12-10-16/h3-13H,1-2H3.
What are the key properties of 2-methyl-1-[3-(4-methylsulfanylphenoxy)phenyl]-4-(trifluoromethyl)benzimidazole?
2-methyl-1-[3-(4-methylsulfanylphenoxy)phenyl]-4-(trifluoromethyl)benzimidazole has a molecular weight of 414.45 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-methylsulfanylphenoxy)phenyl]-4-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 143830770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).