4-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]piperazin-2-one

C17H21F3N2O3S — CID 67054752

IUPAC4-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]piperazin-2-one
SMILESO=C1CN(C2CCC(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CCN1
InChIInChI=1S/C17H21F3N2O3S/c18-17(19,20)12-2-1-3-15(10-12)26(24,25)14-6-4-13(5-7-14)22-9-8-21-16(23)11-22/h1-3,10,13-14H,4-9,11H2,(H,21,23)
InChIKeyYFSFUSQBJGVCKY-UHFFFAOYSA-N
MW390.43 g/mol
LogP2.22
Rot. Bonds3

About 4-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]piperazin-2-one

4-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]piperazin-2-one (PubChem CID 67054752) has the molecular formula C17H21F3N2O3S and a molecular weight of 390.43 g/mol. Its IUPAC name is 4-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]piperazin-2-one
PubChem CID67054752
Molecular FormulaC17H21F3N2O3S
Molecular Weight390.43 g/mol
Exact Mass390.12
IUPAC Name4-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]piperazin-2-one
SMILESO=C1CN(C2CCC(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CCN1
InChIInChI=1S/C17H21F3N2O3S/c18-17(19,20)12-2-1-3-15(10-12)26(24,25)14-6-4-13(5-7-14)22-9-8-21-16(23)11-22/h1-3,10,13-14H,4-9,11H2,(H,21,23)
InChIKeyYFSFUSQBJGVCKY-UHFFFAOYSA-N
XLogP2.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]piperazin-2-one?
The IUPAC name of 4-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]piperazin-2-one (CID 67054752) is 4-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]piperazin-2-one.
What is the SMILES notation for 4-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]piperazin-2-one?
The canonical SMILES for 4-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]piperazin-2-one is O=C1CN(C2CCC(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)CCN1.
What is the InChIKey of 4-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]piperazin-2-one?
The InChIKey is YFSFUSQBJGVCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3S/c18-17(19,20)12-2-1-3-15(10-12)26(24,25)14-6-4-13(5-7-14)22-9-8-21-16(23)11-22/h1-3,10,13-14H,4-9,11H2,(H,21,23).
What are the key properties of 4-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]piperazin-2-one?
4-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]piperazin-2-one has a molecular weight of 390.43 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]piperazin-2-one is sourced from PubChem (CID 67054752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).