3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one

C21H19F3N2O3 — CID 1311669

IUPAC3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H19F3N2O3/c22-21(23,24)16-2-1-3-17(13-16)25-8-10-26(11-9-25)20(27)7-5-15-4-6-18-19(12-15)29-14-28-18/h1-7,12-13H,8-11,14H2
InChIKeyHSNQIXDBLDMDJI-UHFFFAOYSA-N
MW404.39 g/mol
LogP3.80
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one

3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 1311669) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID1311669
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc2c(c1)OCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H19F3N2O3/c22-21(23,24)16-2-1-3-17(13-16)25-8-10-26(11-9-25)20(27)7-5-15-4-6-18-19(12-15)29-14-28-18/h1-7,12-13H,8-11,14H2
InChIKeyHSNQIXDBLDMDJI-UHFFFAOYSA-N
XLogP3.80
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.80
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-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 3514185
3-(4-propan-2-ylphenyl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 5058306
(E)-3-(furan-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 1292610
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 6258069
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one
CID 172559068
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 742699
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]prop-2-en-1-one
CID 71784100
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 171346732
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 117054484
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]penta-2,4-dien-1-one
CID 172559065
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one (CID 1311669) is 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one is O=C(C=Cc1ccc2c(c1)OCO2)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is HSNQIXDBLDMDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c22-21(23,24)16-2-1-3-17(13-16)25-8-10-26(11-9-25)20(27)7-5-15-4-6-18-19(12-15)29-14-28-18/h1-7,12-13H,8-11,14H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one?
3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 404.39 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 1311669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).