1-[4-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C22H20F6N2O3S — CID 24945234

IUPAC1-[4-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESC=Cc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C22H20F6N2O3S/c1-2-15-11-18(22(26,27)28)14-19(12-15)34(32,33)30-9-7-29(8-10-30)20(31)13-16-3-5-17(6-4-16)21(23,24)25/h2-6,11-12,14H,1,7-10,13H2
InChIKeyLSHGWXIZJRXMPA-UHFFFAOYSA-N
MW506.47 g/mol
LogP4.44
Rot. Bonds5

About 1-[4-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

1-[4-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 24945234) has the molecular formula C22H20F6N2O3S and a molecular weight of 506.47 g/mol. Its IUPAC name is 1-[4-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID24945234
Molecular FormulaC22H20F6N2O3S
Molecular Weight506.47 g/mol
Exact Mass506.11
IUPAC Name1-[4-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESC=Cc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C22H20F6N2O3S/c1-2-15-11-18(22(26,27)28)14-19(12-15)34(32,33)30-9-7-29(8-10-30)20(31)13-16-3-5-17(6-4-16)21(23,24)25/h2-6,11-12,14H,1,7-10,13H2
InChIKeyLSHGWXIZJRXMPA-UHFFFAOYSA-N
XLogP4.44
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 24945234) is 1-[4-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is C=Cc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 1-[4-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is LSHGWXIZJRXMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6N2O3S/c1-2-15-11-18(22(26,27)28)14-19(12-15)34(32,33)30-9-7-29(8-10-30)20(31)13-16-3-5-17(6-4-16)21(23,24)25/h2-6,11-12,14H,1,7-10,13H2.
What are the key properties of 1-[4-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[4-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 506.47 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-ethenyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 24945234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).