1-(4-methylpiperidin-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone

C19H26F3N3O3S — CID 27183421

IUPAC1-(4-methylpiperidin-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCC1CCN(C(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C19H26F3N3O3S/c1-15-5-7-24(8-6-15)18(26)14-23-9-11-25(12-10-23)29(27,28)17-4-2-3-16(13-17)19(20,21)22/h2-4,13,15H,5-12,14H2,1H3
InChIKeyJXIZINDFJSEYQL-UHFFFAOYSA-N
MW433.50 g/mol
LogP2.27
Rot. Bonds4

About 1-(4-methylpiperidin-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone

1-(4-methylpiperidin-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone (PubChem CID 27183421) has the molecular formula C19H26F3N3O3S and a molecular weight of 433.50 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
PubChem CID27183421
Molecular FormulaC19H26F3N3O3S
Molecular Weight433.50 g/mol
Exact Mass433.16
IUPAC Name1-(4-methylpiperidin-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCC1CCN(C(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C19H26F3N3O3S/c1-15-5-7-24(8-6-15)18(26)14-23-9-11-25(12-10-23)29(27,28)17-4-2-3-16(13-17)19(20,21)22/h2-4,13,15H,5-12,14H2,1H3
InChIKeyJXIZINDFJSEYQL-UHFFFAOYSA-N
XLogP2.27
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone (CID 27183421) is 1-(4-methylpiperidin-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone is CC1CCN(C(=O)CN2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
The InChIKey is JXIZINDFJSEYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O3S/c1-15-5-7-24(8-6-15)18(26)14-23-9-11-25(12-10-23)29(27,28)17-4-2-3-16(13-17)19(20,21)22/h2-4,13,15H,5-12,14H2,1H3.
What are the key properties of 1-(4-methylpiperidin-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone?
1-(4-methylpiperidin-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone has a molecular weight of 433.50 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 27183421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).