1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole

C22H22FN5O2S — CID 118682972

IUPAC1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC(Cn2cnc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C22H22FN5O2S/c23-19-2-4-20(5-3-19)31(29,30)28-9-7-16(8-10-28)14-27-15-24-21-11-17(1-6-22(21)27)18-12-25-26-13-18/h1-6,11-13,15-16H,7-10,14H2,(H,25,26)
InChIKeyUZOVTSFIKHEJHF-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.67
Rot. Bonds5

About 1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole

1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole (PubChem CID 118682972) has the molecular formula C22H22FN5O2S and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
PubChem CID118682972
Molecular FormulaC22H22FN5O2S
Molecular Weight439.52 g/mol
Exact Mass439.15
IUPAC Name1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC(Cn2cnc3cc(-c4cn[nH]c4)ccc32)CC1
InChIInChI=1S/C22H22FN5O2S/c23-19-2-4-20(5-3-19)31(29,30)28-9-7-16(8-10-28)14-27-15-24-21-11-17(1-6-22(21)27)18-12-25-26-13-18/h1-6,11-13,15-16H,7-10,14H2,(H,25,26)
InChIKeyUZOVTSFIKHEJHF-UHFFFAOYSA-N
XLogP3.67
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole?
The IUPAC name of 1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole (CID 118682972) is 1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole?
The canonical SMILES for 1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole is O=S(=O)(c1ccc(F)cc1)N1CCC(Cn2cnc3cc(-c4cn[nH]c4)ccc32)CC1.
What is the InChIKey of 1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole?
The InChIKey is UZOVTSFIKHEJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2S/c23-19-2-4-20(5-3-19)31(29,30)28-9-7-16(8-10-28)14-27-15-24-21-11-17(1-6-22(21)27)18-12-25-26-13-18/h1-6,11-13,15-16H,7-10,14H2,(H,25,26).
What are the key properties of 1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole?
1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole has a molecular weight of 439.52 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole is sourced from PubChem (CID 118682972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).