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

C17H15F4N3O3S — CID 15163498

IUPAC2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole
SMILESCOc1ccnc(CS(=O)c2nc3ccc(OC(F)(F)C(F)F)cc3[nH]2)c1C
InChIInChI=1S/C17H15F4N3O3S/c1-9-13(22-6-5-14(9)26-2)8-28(25)16-23-11-4-3-10(7-12(11)24-16)27-17(20,21)15(18)19/h3-7,15H,8H2,1-2H3,(H,23,24)
InChIKeyQUNAPURTLGQPAG-UHFFFAOYSA-N
MW417.38 g/mol
LogP3.82
Rot. Bonds7

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

2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole (PubChem CID 15163498) has the molecular formula C17H15F4N3O3S and a molecular weight of 417.38 g/mol. Its IUPAC name is 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole
PubChem CID15163498
Molecular FormulaC17H15F4N3O3S
Molecular Weight417.38 g/mol
Exact Mass417.08
IUPAC Name2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole
SMILESCOc1ccnc(CS(=O)c2nc3ccc(OC(F)(F)C(F)F)cc3[nH]2)c1C
InChIInChI=1S/C17H15F4N3O3S/c1-9-13(22-6-5-14(9)26-2)8-28(25)16-23-11-4-3-10(7-12(11)24-16)27-17(20,21)15(18)19/h3-7,15H,8H2,1-2H3,(H,23,24)
InChIKeyQUNAPURTLGQPAG-UHFFFAOYSA-N
XLogP3.82
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole?
The IUPAC name of 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole (CID 15163498) is 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole.
What is the SMILES notation for 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole?
The canonical SMILES for 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole is COc1ccnc(CS(=O)c2nc3ccc(OC(F)(F)C(F)F)cc3[nH]2)c1C.
What is the InChIKey of 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole?
The InChIKey is QUNAPURTLGQPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N3O3S/c1-9-13(22-6-5-14(9)26-2)8-28(25)16-23-11-4-3-10(7-12(11)24-16)27-17(20,21)15(18)19/h3-7,15H,8H2,1-2H3,(H,23,24).
What are the key properties of 2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole?
2-[(4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole has a molecular weight of 417.38 g/mol, XLogP of 3.82, 7 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-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole is sourced from PubChem (CID 15163498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).