2-(methylsulfonylmethyl)-6-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole

C22H25F3N4O2S — CID 102317486

IUPAC2-(methylsulfonylmethyl)-6-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole
SMILESCS(=O)(=O)Cc1nc2ccc(CCN3CCN(c4ccccc4C(F)(F)F)CC3)cc2[nH]1
InChIInChI=1S/C22H25F3N4O2S/c1-32(30,31)15-21-26-18-7-6-16(14-19(18)27-21)8-9-28-10-12-29(13-11-28)20-5-3-2-4-17(20)22(23,24)25/h2-7,14H,8-13,15H2,1H3,(H,26,27)
InChIKeyPIMHOTQSQXSHMQ-UHFFFAOYSA-N
MW466.53 g/mol
LogP3.49
Rot. Bonds6

About 2-(methylsulfonylmethyl)-6-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole

2-(methylsulfonylmethyl)-6-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole (PubChem CID 102317486) has the molecular formula C22H25F3N4O2S and a molecular weight of 466.53 g/mol. Its IUPAC name is 2-(methylsulfonylmethyl)-6-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(methylsulfonylmethyl)-6-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole
PubChem CID102317486
Molecular FormulaC22H25F3N4O2S
Molecular Weight466.53 g/mol
Exact Mass466.17
IUPAC Name2-(methylsulfonylmethyl)-6-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole
SMILESCS(=O)(=O)Cc1nc2ccc(CCN3CCN(c4ccccc4C(F)(F)F)CC3)cc2[nH]1
InChIInChI=1S/C22H25F3N4O2S/c1-32(30,31)15-21-26-18-7-6-16(14-19(18)27-21)8-9-28-10-12-29(13-11-28)20-5-3-2-4-17(20)22(23,24)25/h2-7,14H,8-13,15H2,1H3,(H,26,27)
InChIKeyPIMHOTQSQXSHMQ-UHFFFAOYSA-N
XLogP3.49
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(methylsulfonylmethyl)-6-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethyl)-6-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole?
The IUPAC name of 2-(methylsulfonylmethyl)-6-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole (CID 102317486) is 2-(methylsulfonylmethyl)-6-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole.
What is the SMILES notation for 2-(methylsulfonylmethyl)-6-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole?
The canonical SMILES for 2-(methylsulfonylmethyl)-6-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole is CS(=O)(=O)Cc1nc2ccc(CCN3CCN(c4ccccc4C(F)(F)F)CC3)cc2[nH]1.
What is the InChIKey of 2-(methylsulfonylmethyl)-6-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole?
The InChIKey is PIMHOTQSQXSHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2S/c1-32(30,31)15-21-26-18-7-6-16(14-19(18)27-21)8-9-28-10-12-29(13-11-28)20-5-3-2-4-17(20)22(23,24)25/h2-7,14H,8-13,15H2,1H3,(H,26,27).
What are the key properties of 2-(methylsulfonylmethyl)-6-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole?
2-(methylsulfonylmethyl)-6-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole has a molecular weight of 466.53 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethyl)-6-[2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-benzimidazole is sourced from PubChem (CID 102317486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).