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

C23H19F4N3O4S — CID 54456927

IUPAC2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole
SMILESCOc1ccnc(CS(=O)c2nc3ccc(OC(F)(F)C(F)F)cc3[nH]2)c1OCc1ccccc1
InChIInChI=1S/C23H19F4N3O4S/c1-32-19-9-10-28-18(20(19)33-12-14-5-3-2-4-6-14)13-35(31)22-29-16-8-7-15(11-17(16)30-22)34-23(26,27)21(24)25/h2-11,21H,12-13H2,1H3,(H,29,30)
InChIKeyWYVQUSHBPKPCRE-UHFFFAOYSA-N
MW509.48 g/mol
LogP5.09
Rot. Bonds10

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

2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole (PubChem CID 54456927) has the molecular formula C23H19F4N3O4S and a molecular weight of 509.48 g/mol. Its IUPAC name is 2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole
PubChem CID54456927
Molecular FormulaC23H19F4N3O4S
Molecular Weight509.48 g/mol
Exact Mass509.10
IUPAC Name2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole
SMILESCOc1ccnc(CS(=O)c2nc3ccc(OC(F)(F)C(F)F)cc3[nH]2)c1OCc1ccccc1
InChIInChI=1S/C23H19F4N3O4S/c1-32-19-9-10-28-18(20(19)33-12-14-5-3-2-4-6-14)13-35(31)22-29-16-8-7-15(11-17(16)30-22)34-23(26,27)21(24)25/h2-11,21H,12-13H2,1H3,(H,29,30)
InChIKeyWYVQUSHBPKPCRE-UHFFFAOYSA-N
XLogP5.09
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.48
LogP ≤ 55.09
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-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole?
The IUPAC name of 2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole (CID 54456927) is 2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole.
What is the SMILES notation for 2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole?
The canonical SMILES for 2-[(4-methoxy-3-phenylmethoxy-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)c1OCc1ccccc1.
What is the InChIKey of 2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole?
The InChIKey is WYVQUSHBPKPCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O4S/c1-32-19-9-10-28-18(20(19)33-12-14-5-3-2-4-6-14)13-35(31)22-29-16-8-7-15(11-17(16)30-22)34-23(26,27)21(24)25/h2-11,21H,12-13H2,1H3,(H,29,30).
What are the key properties of 2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole?
2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole has a molecular weight of 509.48 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole is sourced from PubChem (CID 54456927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).