3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one

C22H23F3N2O3 — CID 3514185

IUPAC3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC
InChIInChI=1S/C22H23F3N2O3/c1-29-19-8-6-16(14-20(19)30-2)7-9-21(28)27-12-10-26(11-13-27)18-5-3-4-17(15-18)22(23,24)25/h3-9,14-15H,10-13H2,1-2H3
InChIKeySUJCJGDKKMBPEX-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.08
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one

3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 3514185) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID3514185
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC
InChIInChI=1S/C22H23F3N2O3/c1-29-19-8-6-16(14-20(19)30-2)7-9-21(28)27-12-10-26(11-13-27)18-5-3-4-17(15-18)22(23,24)25/h3-9,14-15H,10-13H2,1-2H3
InChIKeySUJCJGDKKMBPEX-UHFFFAOYSA-N
XLogP4.08
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
3-(4-propan-2-ylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 5058306
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 1311669
(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 55746686
3-(3-fluoro-4-methoxyphenyl)-1-[4-(3-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 91942078
(E)-3-(furan-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 1292610
6-(3,4-dimethoxyphenyl)-1-(4-pyridin-4-ylpiperazin-1-yl)hexa-2,5-diene-1,4-dione
CID 74319464
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772
(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9158421
4-(4-acetyl-2-methoxyphenoxy)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 55740540
(3,5-dimethoxy-4-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 33232919

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one (CID 3514185) is 3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one is COc1ccc(C=CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SUJCJGDKKMBPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-29-19-8-6-16(14-20(19)30-2)7-9-21(28)27-12-10-26(11-13-27)18-5-3-4-17(15-18)22(23,24)25/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 420.43 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 3514185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).