6-(difluoromethoxy)-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole

C22H19F2N3O4S — CID 54039221

IUPAC6-(difluoromethoxy)-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
SMILESCOc1cnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)cc1OCc1ccccc1
InChIInChI=1S/C22H19F2N3O4S/c1-29-20-11-25-15(9-19(20)30-12-14-5-3-2-4-6-14)13-32(28)22-26-17-8-7-16(31-21(23)24)10-18(17)27-22/h2-11,21H,12-13H2,1H3,(H,26,27)
InChIKeyLLDOTQFAWVFCRP-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.45
Rot. Bonds9

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

6-(difluoromethoxy)-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole (PubChem CID 54039221) has the molecular formula C22H19F2N3O4S and a molecular weight of 459.47 g/mol. Its IUPAC name is 6-(difluoromethoxy)-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-(difluoromethoxy)-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
PubChem CID54039221
Molecular FormulaC22H19F2N3O4S
Molecular Weight459.47 g/mol
Exact Mass459.11
IUPAC Name6-(difluoromethoxy)-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
SMILESCOc1cnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)cc1OCc1ccccc1
InChIInChI=1S/C22H19F2N3O4S/c1-29-20-11-25-15(9-19(20)30-12-14-5-3-2-4-6-14)13-32(28)22-26-17-8-7-16(31-21(23)24)10-18(17)27-22/h2-11,21H,12-13H2,1H3,(H,26,27)
InChIKeyLLDOTQFAWVFCRP-UHFFFAOYSA-N
XLogP4.45
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The IUPAC name of 6-(difluoromethoxy)-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole (CID 54039221) is 6-(difluoromethoxy)-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole.
What is the SMILES notation for 6-(difluoromethoxy)-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The canonical SMILES for 6-(difluoromethoxy)-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole is COc1cnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)cc1OCc1ccccc1.
What is the InChIKey of 6-(difluoromethoxy)-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The InChIKey is LLDOTQFAWVFCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O4S/c1-29-20-11-25-15(9-19(20)30-12-14-5-3-2-4-6-14)13-32(28)22-26-17-8-7-16(31-21(23)24)10-18(17)27-22/h2-11,21H,12-13H2,1H3,(H,26,27).
What are the key properties of 6-(difluoromethoxy)-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
6-(difluoromethoxy)-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole has a molecular weight of 459.47 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-2-[(5-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 54039221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).