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

C24H22F3N3O4S — CID 54006715

IUPAC2-[(4-methoxy-3-methyl-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
SMILESCOc1c(OCc2ccccc2)cnc(CS(=O)c2nc3ccc(OCC(F)(F)F)cc3[nH]2)c1C
InChIInChI=1S/C24H22F3N3O4S/c1-15-20(28-11-21(22(15)32-2)33-12-16-6-4-3-5-7-16)13-35(31)23-29-18-9-8-17(10-19(18)30-23)34-14-24(25,26)27/h3-11H,12-14H2,1-2H3,(H,29,30)
InChIKeyKPJZCNGUEWNUED-UHFFFAOYSA-N
MW505.52 g/mol
LogP5.10
Rot. Bonds9

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

2-[(4-methoxy-3-methyl-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole (PubChem CID 54006715) has the molecular formula C24H22F3N3O4S and a molecular weight of 505.52 g/mol. Its IUPAC name is 2-[(4-methoxy-3-methyl-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-methoxy-3-methyl-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
PubChem CID54006715
Molecular FormulaC24H22F3N3O4S
Molecular Weight505.52 g/mol
Exact Mass505.13
IUPAC Name2-[(4-methoxy-3-methyl-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
SMILESCOc1c(OCc2ccccc2)cnc(CS(=O)c2nc3ccc(OCC(F)(F)F)cc3[nH]2)c1C
InChIInChI=1S/C24H22F3N3O4S/c1-15-20(28-11-21(22(15)32-2)33-12-16-6-4-3-5-7-16)13-35(31)23-29-18-9-8-17(10-19(18)30-23)34-14-24(25,26)27/h3-11H,12-14H2,1-2H3,(H,29,30)
InChIKeyKPJZCNGUEWNUED-UHFFFAOYSA-N
XLogP5.10
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-methyl-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
The IUPAC name of 2-[(4-methoxy-3-methyl-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole (CID 54006715) is 2-[(4-methoxy-3-methyl-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole.
What is the SMILES notation for 2-[(4-methoxy-3-methyl-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
The canonical SMILES for 2-[(4-methoxy-3-methyl-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole is COc1c(OCc2ccccc2)cnc(CS(=O)c2nc3ccc(OCC(F)(F)F)cc3[nH]2)c1C.
What is the InChIKey of 2-[(4-methoxy-3-methyl-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
The InChIKey is KPJZCNGUEWNUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O4S/c1-15-20(28-11-21(22(15)32-2)33-12-16-6-4-3-5-7-16)13-35(31)23-29-18-9-8-17(10-19(18)30-23)34-14-24(25,26)27/h3-11H,12-14H2,1-2H3,(H,29,30).
What are the key properties of 2-[(4-methoxy-3-methyl-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
2-[(4-methoxy-3-methyl-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole has a molecular weight of 505.52 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-methyl-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole is sourced from PubChem (CID 54006715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).