3-(4-methylsulfonylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one

C12H20F3N3O3S — CID 75469540

IUPAC3-(4-methylsulfonylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESCS(=O)(=O)N1CCN(C2CCCN(CC(F)(F)F)C2=O)CC1
InChIInChI=1S/C12H20F3N3O3S/c1-22(20,21)18-7-5-16(6-8-18)10-3-2-4-17(11(10)19)9-12(13,14)15/h10H,2-9H2,1H3
InChIKeyABRJSLQZAVRQDH-UHFFFAOYSA-N
MW343.37 g/mol
LogP0.12
Rot. Bonds3

About 3-(4-methylsulfonylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one

3-(4-methylsulfonylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 75469540) has the molecular formula C12H20F3N3O3S and a molecular weight of 343.37 g/mol. Its IUPAC name is 3-(4-methylsulfonylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name3-(4-methylsulfonylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID75469540
Molecular FormulaC12H20F3N3O3S
Molecular Weight343.37 g/mol
Exact Mass343.12
IUPAC Name3-(4-methylsulfonylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESCS(=O)(=O)N1CCN(C2CCCN(CC(F)(F)F)C2=O)CC1
InChIInChI=1S/C12H20F3N3O3S/c1-22(20,21)18-7-5-16(6-8-18)10-3-2-4-17(11(10)19)9-12(13,14)15/h10H,2-9H2,1H3
InChIKeyABRJSLQZAVRQDH-UHFFFAOYSA-N
XLogP0.12
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of 3-(4-methylsulfonylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 75469540) is 3-(4-methylsulfonylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for 3-(4-methylsulfonylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for 3-(4-methylsulfonylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one is CS(=O)(=O)N1CCN(C2CCCN(CC(F)(F)F)C2=O)CC1.
What is the InChIKey of 3-(4-methylsulfonylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is ABRJSLQZAVRQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O3S/c1-22(20,21)18-7-5-16(6-8-18)10-3-2-4-17(11(10)19)9-12(13,14)15/h10H,2-9H2,1H3.
What are the key properties of 3-(4-methylsulfonylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one?
3-(4-methylsulfonylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 343.37 g/mol, XLogP of 0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylpiperazin-1-yl)-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 75469540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).