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

C18H18F3N3O4S — CID 15163493

IUPAC2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
SMILESCOc1cnc(CS(=O)c2nc3ccc(OCC(F)(F)F)cc3[nH]2)c(C)c1OC
InChIInChI=1S/C18H18F3N3O4S/c1-10-14(22-7-15(26-2)16(10)27-3)8-29(25)17-23-12-5-4-11(6-13(12)24-17)28-9-18(19,20)21/h4-7H,8-9H2,1-3H3,(H,23,24)
InChIKeyROBZKKFPBNDEBB-UHFFFAOYSA-N
MW429.42 g/mol
LogP3.53
Rot. Bonds7

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

2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole (PubChem CID 15163493) has the molecular formula C18H18F3N3O4S and a molecular weight of 429.42 g/mol. Its IUPAC name is 2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
PubChem CID15163493
Molecular FormulaC18H18F3N3O4S
Molecular Weight429.42 g/mol
Exact Mass429.10
IUPAC Name2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
SMILESCOc1cnc(CS(=O)c2nc3ccc(OCC(F)(F)F)cc3[nH]2)c(C)c1OC
InChIInChI=1S/C18H18F3N3O4S/c1-10-14(22-7-15(26-2)16(10)27-3)8-29(25)17-23-12-5-4-11(6-13(12)24-17)28-9-18(19,20)21/h4-7H,8-9H2,1-3H3,(H,23,24)
InChIKeyROBZKKFPBNDEBB-UHFFFAOYSA-N
XLogP3.53
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
The IUPAC name of 2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole (CID 15163493) is 2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole.
What is the SMILES notation for 2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
The canonical SMILES for 2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole is COc1cnc(CS(=O)c2nc3ccc(OCC(F)(F)F)cc3[nH]2)c(C)c1OC.
What is the InChIKey of 2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
The InChIKey is ROBZKKFPBNDEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4S/c1-10-14(22-7-15(26-2)16(10)27-3)8-29(25)17-23-12-5-4-11(6-13(12)24-17)28-9-18(19,20)21/h4-7H,8-9H2,1-3H3,(H,23,24).
What are the key properties of 2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole?
2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole has a molecular weight of 429.42 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethoxy-3-methyl-2-pyridinyl)methylsulfinyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole is sourced from PubChem (CID 15163493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).