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

C22H18F3N3O3S — CID 54076152

IUPAC2-[(4-methoxy-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCOc1cc(CS(=O)c2nc3ccc(C(F)(F)F)cc3[nH]2)ncc1OCc1ccccc1
InChIInChI=1S/C22H18F3N3O3S/c1-30-19-10-16(26-11-20(19)31-12-14-5-3-2-4-6-14)13-32(29)21-27-17-8-7-15(22(23,24)25)9-18(17)28-21/h2-11H,12-13H2,1H3,(H,27,28)
InChIKeyMJVCUCZGTRSRRV-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.87
Rot. Bonds7

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

2-[(4-methoxy-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 54076152) has the molecular formula C22H18F3N3O3S and a molecular weight of 461.47 g/mol. Its IUPAC name is 2-[(4-methoxy-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[(4-methoxy-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID54076152
Molecular FormulaC22H18F3N3O3S
Molecular Weight461.47 g/mol
Exact Mass461.10
IUPAC Name2-[(4-methoxy-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCOc1cc(CS(=O)c2nc3ccc(C(F)(F)F)cc3[nH]2)ncc1OCc1ccccc1
InChIInChI=1S/C22H18F3N3O3S/c1-30-19-10-16(26-11-20(19)31-12-14-5-3-2-4-6-14)13-32(29)21-27-17-8-7-15(22(23,24)25)9-18(17)28-21/h2-11H,12-13H2,1H3,(H,27,28)
InChIKeyMJVCUCZGTRSRRV-UHFFFAOYSA-N
XLogP4.87
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-[(4-methoxy-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole (CID 54076152) is 2-[(4-methoxy-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-[(4-methoxy-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-[(4-methoxy-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole is COc1cc(CS(=O)c2nc3ccc(C(F)(F)F)cc3[nH]2)ncc1OCc1ccccc1.
What is the InChIKey of 2-[(4-methoxy-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is MJVCUCZGTRSRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3S/c1-30-19-10-16(26-11-20(19)31-12-14-5-3-2-4-6-14)13-32(29)21-27-17-8-7-15(22(23,24)25)9-18(17)28-21/h2-11H,12-13H2,1H3,(H,27,28).
What are the key properties of 2-[(4-methoxy-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole?
2-[(4-methoxy-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 461.47 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-5-phenylmethoxy-2-pyridinyl)methylsulfinyl]-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 54076152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).