3-(3,5-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one

C22H25F3N2O5S — CID 26927791

IUPAC3-(3,5-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
SMILESCOc1cc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc(OC)c1
InChIInChI=1S/C22H25F3N2O5S/c1-31-18-13-16(14-19(15-18)32-2)3-8-21(28)26-9-11-27(12-10-26)33(29,30)20-6-4-17(5-7-20)22(23,24)25/h4-7,13-15H,3,8-12H2,1-2H3
InChIKeyXFYJRICNPSXVLR-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.19
Rot. Bonds7

About 3-(3,5-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one

3-(3,5-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 26927791) has the molecular formula C22H25F3N2O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
PubChem CID26927791
Molecular FormulaC22H25F3N2O5S
Molecular Weight486.51 g/mol
Exact Mass486.14
IUPAC Name3-(3,5-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
SMILESCOc1cc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc(OC)c1
InChIInChI=1S/C22H25F3N2O5S/c1-31-18-13-16(14-19(15-18)32-2)3-8-21(28)26-9-11-27(12-10-26)33(29,30)20-6-4-17(5-7-20)22(23,24)25/h4-7,13-15H,3,8-12H2,1-2H3
InChIKeyXFYJRICNPSXVLR-UHFFFAOYSA-N
XLogP3.19
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3,5-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one with MolForge

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Related Compounds

3-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 34378609
3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
3-(3-methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 24559859
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 4815524
4-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337887
(3-methoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26778551
2-(2,4-dimethylphenoxy)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 24543647
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 55454407
ethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate
CID 167836163
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
CID 9496484
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-one
CID 175467290
2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 55699558

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one (CID 26927791) is 3-(3,5-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one is COc1cc(CCC(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc(OC)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is XFYJRICNPSXVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O5S/c1-31-18-13-16(14-19(15-18)32-2)3-8-21(28)26-9-11-27(12-10-26)33(29,30)20-6-4-17(5-7-20)22(23,24)25/h4-7,13-15H,3,8-12H2,1-2H3.
What are the key properties of 3-(3,5-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one?
3-(3,5-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 486.51 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 26927791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).