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

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Related Compounds

2-(methylsulfonylmethyl)-6-[2-(4-phenylpiperazin-1-yl)ethyl]-1H-benzimidazole
CID 102317477
6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-(methylsulfanylmethyl)-1H-benzimidazole
CID 10668472
2-ethyl-6-(2-piperazin-1-ylethyl)-1H-benzimidazole
CID 82500177
6-[2-(4-phenylpiperazin-1-yl)ethyl]-2-(pyridin-2-ylmethyl)-1H-benzimidazole
CID 10596972
6-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-amine
CID 139693229
1-methyl-2-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzimidazole
CID 46225320
1-(2-bromoethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane
CID 80667654
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-[2-(trifluoromethyl)phenyl]piperazine
CID 46976898
1-(2-chloroethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-diazepane
CID 63392309
(2R)-N-(6-butyl-1H-benzimidazol-2-yl)-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 70343124
6-fluoro-N-methyl-5-[4-[[3-oxo-2-(trifluoromethyl)-4H-quinoxalin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 155586945
6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one
CID 10547091

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).