3-methyl-8-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylquinoline

C22H22F3N3O2S — CID 37089838

IUPAC3-methyl-8-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylquinoline
SMILESCc1cnc2c(S(=O)(=O)N3CCN(Cc4ccccc4C(F)(F)F)CC3)cccc2c1
InChIInChI=1S/C22H22F3N3O2S/c1-16-13-17-6-4-8-20(21(17)26-14-16)31(29,30)28-11-9-27(10-12-28)15-18-5-2-3-7-19(18)22(23,24)25/h2-8,13-14H,9-12,15H2,1H3
InChIKeyOAOPIKMAJLNZDJ-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.07
Rot. Bonds4

About 3-methyl-8-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylquinoline

3-methyl-8-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylquinoline (PubChem CID 37089838) has the molecular formula C22H22F3N3O2S and a molecular weight of 449.50 g/mol. Its IUPAC name is 3-methyl-8-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylquinoline.

Molecular Properties

Compound Name3-methyl-8-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylquinoline
PubChem CID37089838
Molecular FormulaC22H22F3N3O2S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name3-methyl-8-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylquinoline
SMILESCc1cnc2c(S(=O)(=O)N3CCN(Cc4ccccc4C(F)(F)F)CC3)cccc2c1
InChIInChI=1S/C22H22F3N3O2S/c1-16-13-17-6-4-8-20(21(17)26-14-16)31(29,30)28-11-9-27(10-12-28)15-18-5-2-3-7-19(18)22(23,24)25/h2-8,13-14H,9-12,15H2,1H3
InChIKeyOAOPIKMAJLNZDJ-UHFFFAOYSA-N
XLogP4.07
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylquinoline?
The IUPAC name of 3-methyl-8-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylquinoline (CID 37089838) is 3-methyl-8-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylquinoline.
What is the SMILES notation for 3-methyl-8-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylquinoline?
The canonical SMILES for 3-methyl-8-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylquinoline is Cc1cnc2c(S(=O)(=O)N3CCN(Cc4ccccc4C(F)(F)F)CC3)cccc2c1.
What is the InChIKey of 3-methyl-8-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylquinoline?
The InChIKey is OAOPIKMAJLNZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2S/c1-16-13-17-6-4-8-20(21(17)26-14-16)31(29,30)28-11-9-27(10-12-28)15-18-5-2-3-7-19(18)22(23,24)25/h2-8,13-14H,9-12,15H2,1H3.
What are the key properties of 3-methyl-8-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylquinoline?
3-methyl-8-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylquinoline has a molecular weight of 449.50 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylquinoline is sourced from PubChem (CID 37089838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).