2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole

C17H16F3N3O3S — CID 15163494

IUPAC2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
SMILESCOc1ccnc(CS(=O)c2nc3ccc(OCC(F)(F)F)cc3[nH]2)c1C
InChIInChI=1S/C17H16F3N3O3S/c1-10-14(21-6-5-15(10)25-2)8-27(24)16-22-12-4-3-11(7-13(12)23-16)26-9-17(18,19)20/h3-7H,8-9H2,1-2H3,(H,22,23)
InChIKeyJAJVJKRIHGUXJX-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.52
Rot. Bonds6

About 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole

2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole (PubChem CID 15163494) has the molecular formula C17H16F3N3O3S and a molecular weight of 399.39 g/mol. Its IUPAC name is 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
PubChem CID15163494
Molecular FormulaC17H16F3N3O3S
Molecular Weight399.39 g/mol
Exact Mass399.09
IUPAC Name2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
SMILESCOc1ccnc(CS(=O)c2nc3ccc(OCC(F)(F)F)cc3[nH]2)c1C
InChIInChI=1S/C17H16F3N3O3S/c1-10-14(21-6-5-15(10)25-2)8-27(24)16-22-12-4-3-11(7-13(12)23-16)26-9-17(18,19)20/h3-7H,8-9H2,1-2H3,(H,22,23)
InChIKeyJAJVJKRIHGUXJX-UHFFFAOYSA-N
XLogP3.52
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
The IUPAC name of 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole (CID 15163494) is 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole.
What is the SMILES notation for 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
The canonical SMILES for 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole is COc1ccnc(CS(=O)c2nc3ccc(OCC(F)(F)F)cc3[nH]2)c1C.
What is the InChIKey of 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
The InChIKey is JAJVJKRIHGUXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3S/c1-10-14(21-6-5-15(10)25-2)8-27(24)16-22-12-4-3-11(7-13(12)23-16)26-9-17(18,19)20/h3-7H,8-9H2,1-2H3,(H,22,23).
What are the key properties of 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole has a molecular weight of 399.39 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole is sourced from PubChem (CID 15163494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).