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

C23H20F3N3O4S — CID 54018939

IUPAC2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
SMILESCOc1ccnc(CS(=O)c2nc3ccc(OCC(F)(F)F)cc3[nH]2)c1OCc1ccccc1
InChIInChI=1S/C23H20F3N3O4S/c1-31-20-9-10-27-19(21(20)32-12-15-5-3-2-4-6-15)13-34(30)22-28-17-8-7-16(11-18(17)29-22)33-14-23(24,25)26/h2-11H,12-14H2,1H3,(H,28,29)
InChIKeyKXOHYUFQJGYAJE-UHFFFAOYSA-N
MW491.49 g/mol
LogP4.79
Rot. Bonds9

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

2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole (PubChem CID 54018939) has the molecular formula C23H20F3N3O4S and a molecular weight of 491.49 g/mol. Its IUPAC name is 2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
PubChem CID54018939
Molecular FormulaC23H20F3N3O4S
Molecular Weight491.49 g/mol
Exact Mass491.11
IUPAC Name2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
SMILESCOc1ccnc(CS(=O)c2nc3ccc(OCC(F)(F)F)cc3[nH]2)c1OCc1ccccc1
InChIInChI=1S/C23H20F3N3O4S/c1-31-20-9-10-27-19(21(20)32-12-15-5-3-2-4-6-15)13-34(30)22-28-17-8-7-16(11-18(17)29-22)33-14-23(24,25)26/h2-11H,12-14H2,1H3,(H,28,29)
InChIKeyKXOHYUFQJGYAJE-UHFFFAOYSA-N
XLogP4.79
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.79
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-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
The IUPAC name of 2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole (CID 54018939) is 2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole.
What is the SMILES notation for 2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
The canonical SMILES for 2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole is COc1ccnc(CS(=O)c2nc3ccc(OCC(F)(F)F)cc3[nH]2)c1OCc1ccccc1.
What is the InChIKey of 2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
The InChIKey is KXOHYUFQJGYAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4S/c1-31-20-9-10-27-19(21(20)32-12-15-5-3-2-4-6-15)13-34(30)22-28-17-8-7-16(11-18(17)29-22)33-14-23(24,25)26/h2-11H,12-14H2,1H3,(H,28,29).
What are the key properties of 2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
2-[(4-methoxy-3-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole has a molecular weight of 491.49 g/mol, XLogP of 4.79, 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-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole is sourced from PubChem (CID 54018939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).