2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole

C22H18F3N3O2S — CID 44522803

IUPAC2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCc1cnc(CS(=O)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1OCc1ccccc1
InChIInChI=1S/C22H18F3N3O2S/c1-14-11-26-17(10-20(14)30-12-15-5-3-2-4-6-15)13-31(29)21-27-18-8-7-16(22(23,24)25)9-19(18)28-21/h2-11H,12-13H2,1H3,(H,27,28)
InChIKeySBIIGFBBFMTJHL-UHFFFAOYSA-N
MW445.47 g/mol
LogP5.17
Rot. Bonds6

About 2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole

2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 44522803) has the molecular formula C22H18F3N3O2S and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID44522803
Molecular FormulaC22H18F3N3O2S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Name2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCc1cnc(CS(=O)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1OCc1ccccc1
InChIInChI=1S/C22H18F3N3O2S/c1-14-11-26-17(10-20(14)30-12-15-5-3-2-4-6-15)13-31(29)21-27-18-8-7-16(22(23,24)25)9-19(18)28-21/h2-11H,12-13H2,1H3,(H,27,28)
InChIKeySBIIGFBBFMTJHL-UHFFFAOYSA-N
XLogP5.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-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-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole (CID 44522803) is 2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole is Cc1cnc(CS(=O)c2nc3ccc(C(F)(F)F)cc3[nH]2)cc1OCc1ccccc1.
What is the InChIKey of 2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is SBIIGFBBFMTJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2S/c1-14-11-26-17(10-20(14)30-12-15-5-3-2-4-6-15)13-31(29)21-27-18-8-7-16(22(23,24)25)9-19(18)28-21/h2-11H,12-13H2,1H3,(H,27,28).
What are the key properties of 2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole?
2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 445.47 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 44522803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).