2-methyl-4-piperidin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazole

C20H20F3N3O2S — CID 152671319

IUPAC2-methyl-4-piperidin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazole
SMILESCc1nc2c(N3CCCCC3)cccc2n1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H20F3N3O2S/c1-14-24-19-16(25-12-5-2-6-13-25)9-7-10-17(19)26(14)29(27,28)18-11-4-3-8-15(18)20(21,22)23/h3-4,7-11H,2,5-6,12-13H2,1H3
InChIKeyZLPHSSJEONRMJI-UHFFFAOYSA-N
MW423.46 g/mol
LogP4.59
Rot. Bonds3

About 2-methyl-4-piperidin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazole

2-methyl-4-piperidin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazole (PubChem CID 152671319) has the molecular formula C20H20F3N3O2S and a molecular weight of 423.46 g/mol. Its IUPAC name is 2-methyl-4-piperidin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazole.

Molecular Properties

Compound Name2-methyl-4-piperidin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazole
PubChem CID152671319
Molecular FormulaC20H20F3N3O2S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Name2-methyl-4-piperidin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazole
SMILESCc1nc2c(N3CCCCC3)cccc2n1S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H20F3N3O2S/c1-14-24-19-16(25-12-5-2-6-13-25)9-7-10-17(19)26(14)29(27,28)18-11-4-3-8-15(18)20(21,22)23/h3-4,7-11H,2,5-6,12-13H2,1H3
InChIKeyZLPHSSJEONRMJI-UHFFFAOYSA-N
XLogP4.59
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-piperidin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazole?
The IUPAC name of 2-methyl-4-piperidin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazole (CID 152671319) is 2-methyl-4-piperidin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazole.
What is the SMILES notation for 2-methyl-4-piperidin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazole?
The canonical SMILES for 2-methyl-4-piperidin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazole is Cc1nc2c(N3CCCCC3)cccc2n1S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-methyl-4-piperidin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazole?
The InChIKey is ZLPHSSJEONRMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2S/c1-14-24-19-16(25-12-5-2-6-13-25)9-7-10-17(19)26(14)29(27,28)18-11-4-3-8-15(18)20(21,22)23/h3-4,7-11H,2,5-6,12-13H2,1H3.
What are the key properties of 2-methyl-4-piperidin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazole?
2-methyl-4-piperidin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazole has a molecular weight of 423.46 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-piperidin-1-yl-1-[2-(trifluoromethyl)phenyl]sulfonylbenzimidazole is sourced from PubChem (CID 152671319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).