5,6-bis(difluoromethoxy)-2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole

C24H21F4N3O5S — CID 54554112

IUPAC5,6-bis(difluoromethoxy)-2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
SMILESCOc1cnc(CS(=O)c2nc3cc(OC(F)F)c(OC(F)F)cc3[nH]2)c(C)c1OCc1ccccc1
InChIInChI=1S/C24H21F4N3O5S/c1-13-17(29-10-20(33-2)21(13)34-11-14-6-4-3-5-7-14)12-37(32)24-30-15-8-18(35-22(25)26)19(36-23(27)28)9-16(15)31-24/h3-10,22-23H,11-12H2,1-2H3,(H,30,31)
InChIKeyZLYTXJHPQGSCBQ-UHFFFAOYSA-N
MW539.51 g/mol
LogP5.36
Rot. Bonds11

About 5,6-bis(difluoromethoxy)-2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole

5,6-bis(difluoromethoxy)-2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole (PubChem CID 54554112) has the molecular formula C24H21F4N3O5S and a molecular weight of 539.51 g/mol. Its IUPAC name is 5,6-bis(difluoromethoxy)-2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole.

Molecular Properties

Compound Name5,6-bis(difluoromethoxy)-2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
PubChem CID54554112
Molecular FormulaC24H21F4N3O5S
Molecular Weight539.51 g/mol
Exact Mass539.11
IUPAC Name5,6-bis(difluoromethoxy)-2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
SMILESCOc1cnc(CS(=O)c2nc3cc(OC(F)F)c(OC(F)F)cc3[nH]2)c(C)c1OCc1ccccc1
InChIInChI=1S/C24H21F4N3O5S/c1-13-17(29-10-20(33-2)21(13)34-11-14-6-4-3-5-7-14)12-37(32)24-30-15-8-18(35-22(25)26)19(36-23(27)28)9-16(15)31-24/h3-10,22-23H,11-12H2,1-2H3,(H,30,31)
InChIKeyZLYTXJHPQGSCBQ-UHFFFAOYSA-N
XLogP5.36
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5,6-bis(difluoromethoxy)-2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole with MolForge

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Launch Full Analysis

Related Compounds

6-(difluoromethoxy)-5-methoxy-2-[(3-methoxy-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 57227839
2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole
CID 54456927
2-[(4-methoxy-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole
CID 54076152
magnesium;disodium;bis(6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);bis(6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole)
CID 173170359
6,6-difluoro-2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-3,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole
CID 54231331
bis(6-(difluoromethoxy)-2-[(S)-(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole);dihydrate
CID 68952729
2-[(5-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 70481786
dicalcium;6-(difluoromethoxy)-2-[(4,5-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 71811241
6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;phthalic acid
CID 67707184
2-[(5-fluoro-4-methoxy-3-methyl-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 14402985
methanol;6-methoxy-2-[(S)-(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 174757832
magnesium;6-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole;trihydrate
CID 22712834

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(difluoromethoxy)-2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The IUPAC name of 5,6-bis(difluoromethoxy)-2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole (CID 54554112) is 5,6-bis(difluoromethoxy)-2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole.
What is the SMILES notation for 5,6-bis(difluoromethoxy)-2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The canonical SMILES for 5,6-bis(difluoromethoxy)-2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole is COc1cnc(CS(=O)c2nc3cc(OC(F)F)c(OC(F)F)cc3[nH]2)c(C)c1OCc1ccccc1.
What is the InChIKey of 5,6-bis(difluoromethoxy)-2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
The InChIKey is ZLYTXJHPQGSCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O5S/c1-13-17(29-10-20(33-2)21(13)34-11-14-6-4-3-5-7-14)12-37(32)24-30-15-8-18(35-22(25)26)19(36-23(27)28)9-16(15)31-24/h3-10,22-23H,11-12H2,1-2H3,(H,30,31).
What are the key properties of 5,6-bis(difluoromethoxy)-2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole?
5,6-bis(difluoromethoxy)-2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole has a molecular weight of 539.51 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(difluoromethoxy)-2-[(5-methoxy-3-methyl-4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole is sourced from PubChem (CID 54554112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).