2-[(5-fluoro-2-pyrrolidin-1-ylphenyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole

C20H18F5N3O2S — CID 88655235

IUPAC2-[(5-fluoro-2-pyrrolidin-1-ylphenyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole
SMILESO=S(Cc1cc(F)ccc1N1CCCC1)c1nc2ccc(OC(F)(F)C(F)F)cc2[nH]1
InChIInChI=1S/C20H18F5N3O2S/c21-13-3-6-17(28-7-1-2-8-28)12(9-13)11-31(29)19-26-15-5-4-14(10-16(15)27-19)30-20(24,25)18(22)23/h3-6,9-10,18H,1-2,7-8,11H2,(H,26,27)
InChIKeyURUOANCTVFXJAG-UHFFFAOYSA-N
MW459.44 g/mol
LogP4.85
Rot. Bonds7

About 2-[(5-fluoro-2-pyrrolidin-1-ylphenyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole

2-[(5-fluoro-2-pyrrolidin-1-ylphenyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole (PubChem CID 88655235) has the molecular formula C20H18F5N3O2S and a molecular weight of 459.44 g/mol. Its IUPAC name is 2-[(5-fluoro-2-pyrrolidin-1-ylphenyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole.

Molecular Properties

Compound Name2-[(5-fluoro-2-pyrrolidin-1-ylphenyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole
PubChem CID88655235
Molecular FormulaC20H18F5N3O2S
Molecular Weight459.44 g/mol
Exact Mass459.10
IUPAC Name2-[(5-fluoro-2-pyrrolidin-1-ylphenyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole
SMILESO=S(Cc1cc(F)ccc1N1CCCC1)c1nc2ccc(OC(F)(F)C(F)F)cc2[nH]1
InChIInChI=1S/C20H18F5N3O2S/c21-13-3-6-17(28-7-1-2-8-28)12(9-13)11-31(29)19-26-15-5-4-14(10-16(15)27-19)30-20(24,25)18(22)23/h3-6,9-10,18H,1-2,7-8,11H2,(H,26,27)
InChIKeyURUOANCTVFXJAG-UHFFFAOYSA-N
XLogP4.85
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-pyrrolidin-1-ylphenyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole?
The IUPAC name of 2-[(5-fluoro-2-pyrrolidin-1-ylphenyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole (CID 88655235) is 2-[(5-fluoro-2-pyrrolidin-1-ylphenyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole.
What is the SMILES notation for 2-[(5-fluoro-2-pyrrolidin-1-ylphenyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole?
The canonical SMILES for 2-[(5-fluoro-2-pyrrolidin-1-ylphenyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole is O=S(Cc1cc(F)ccc1N1CCCC1)c1nc2ccc(OC(F)(F)C(F)F)cc2[nH]1.
What is the InChIKey of 2-[(5-fluoro-2-pyrrolidin-1-ylphenyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole?
The InChIKey is URUOANCTVFXJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N3O2S/c21-13-3-6-17(28-7-1-2-8-28)12(9-13)11-31(29)19-26-15-5-4-14(10-16(15)27-19)30-20(24,25)18(22)23/h3-6,9-10,18H,1-2,7-8,11H2,(H,26,27).
What are the key properties of 2-[(5-fluoro-2-pyrrolidin-1-ylphenyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole?
2-[(5-fluoro-2-pyrrolidin-1-ylphenyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole has a molecular weight of 459.44 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-pyrrolidin-1-ylphenyl)methylsulfinyl]-6-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazole is sourced from PubChem (CID 88655235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).