2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole

C18H17F4N3O4S — CID 15163497

IUPAC2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole
SMILESCOc1cnc(CS(=O)c2nc3ccc(OC(F)(F)C(F)F)cc3[nH]2)c(C)c1OC
InChIInChI=1S/C18H17F4N3O4S/c1-9-13(23-7-14(27-2)15(9)28-3)8-30(26)17-24-11-5-4-10(6-12(11)25-17)29-18(21,22)16(19)20/h4-7,16H,8H2,1-3H3,(H,24,25)
InChIKeyXARXMWDEYLBKMF-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.83
Rot. Bonds8

About 2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole

2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole (PubChem CID 15163497) has the molecular formula C18H17F4N3O4S and a molecular weight of 447.41 g/mol. Its IUPAC name is 2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole
PubChem CID15163497
Molecular FormulaC18H17F4N3O4S
Molecular Weight447.41 g/mol
Exact Mass447.09
IUPAC Name2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole
SMILESCOc1cnc(CS(=O)c2nc3ccc(OC(F)(F)C(F)F)cc3[nH]2)c(C)c1OC
InChIInChI=1S/C18H17F4N3O4S/c1-9-13(23-7-14(27-2)15(9)28-3)8-30(26)17-24-11-5-4-10(6-12(11)25-17)29-18(21,22)16(19)20/h4-7,16H,8H2,1-3H3,(H,24,25)
InChIKeyXARXMWDEYLBKMF-UHFFFAOYSA-N
XLogP3.83
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole?
The IUPAC name of 2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole (CID 15163497) is 2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole.
What is the SMILES notation for 2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole?
The canonical SMILES for 2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole is COc1cnc(CS(=O)c2nc3ccc(OC(F)(F)C(F)F)cc3[nH]2)c(C)c1OC.
What is the InChIKey of 2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole?
The InChIKey is XARXMWDEYLBKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O4S/c1-9-13(23-7-14(27-2)15(9)28-3)8-30(26)17-24-11-5-4-10(6-12(11)25-17)29-18(21,22)16(19)20/h4-7,16H,8H2,1-3H3,(H,24,25).
What are the key properties of 2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole?
2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole has a molecular weight of 447.41 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole is sourced from PubChem (CID 15163497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).