1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C16H24F3N5O4S — CID 55617707

IUPAC1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCC1CN(S(=O)(=O)N2CCN(C(=O)Cn3ccc(C(F)(F)F)n3)CC2)CC(C)O1
InChIInChI=1S/C16H24F3N5O4S/c1-12-9-24(10-13(2)28-12)29(26,27)23-7-5-21(6-8-23)15(25)11-22-4-3-14(20-22)16(17,18)19/h3-4,12-13H,5-11H2,1-2H3
InChIKeyFKNMGBOWUQXQIX-UHFFFAOYSA-N
MW439.46 g/mol
LogP0.40
Rot. Bonds4

About 1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 55617707) has the molecular formula C16H24F3N5O4S and a molecular weight of 439.46 g/mol. Its IUPAC name is 1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID55617707
Molecular FormulaC16H24F3N5O4S
Molecular Weight439.46 g/mol
Exact Mass439.15
IUPAC Name1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCC1CN(S(=O)(=O)N2CCN(C(=O)Cn3ccc(C(F)(F)F)n3)CC2)CC(C)O1
InChIInChI=1S/C16H24F3N5O4S/c1-12-9-24(10-13(2)28-12)29(26,27)23-7-5-21(6-8-23)15(25)11-22-4-3-14(20-22)16(17,18)19/h3-4,12-13H,5-11H2,1-2H3
InChIKeyFKNMGBOWUQXQIX-UHFFFAOYSA-N
XLogP0.40
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 55617707) is 1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is CC1CN(S(=O)(=O)N2CCN(C(=O)Cn3ccc(C(F)(F)F)n3)CC2)CC(C)O1.
What is the InChIKey of 1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is FKNMGBOWUQXQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N5O4S/c1-12-9-24(10-13(2)28-12)29(26,27)23-7-5-21(6-8-23)15(25)11-22-4-3-14(20-22)16(17,18)19/h3-4,12-13H,5-11H2,1-2H3.
What are the key properties of 1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 439.46 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 55617707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).