(E)-3-(4-bromophenyl)-1-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one

C20H19BrF2N2O — CID 73330398

IUPAC(E)-3-(4-bromophenyl)-1-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C20H19BrF2N2O/c21-17-4-1-15(2-5-17)3-6-20(26)25-9-7-24(8-10-25)14-16-11-18(22)13-19(23)12-16/h1-6,11-13H,7-10,14H2/b6-3+
InChIKeyALWZDEOVAJDSBI-ZZXKWVIFSA-N
MW421.29 g/mol
LogP4.08
Rot. Bonds4

About (E)-3-(4-bromophenyl)-1-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 73330398) has the molecular formula C20H19BrF2N2O and a molecular weight of 421.29 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID73330398
Molecular FormulaC20H19BrF2N2O
Molecular Weight421.29 g/mol
Exact Mass420.06
IUPAC Name(E)-3-(4-bromophenyl)-1-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C20H19BrF2N2O/c21-17-4-1-15(2-5-17)3-6-20(26)25-9-7-24(8-10-25)14-16-11-18(22)13-19(23)12-16/h1-6,11-13H,7-10,14H2/b6-3+
InChIKeyALWZDEOVAJDSBI-ZZXKWVIFSA-N
XLogP4.08
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(4-bromophenyl)-1-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 73330398) is (E)-3-(4-bromophenyl)-1-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2cc(F)cc(F)c2)CC1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ALWZDEOVAJDSBI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H19BrF2N2O/c21-17-4-1-15(2-5-17)3-6-20(26)25-9-7-24(8-10-25)14-16-11-18(22)13-19(23)12-16/h1-6,11-13H,7-10,14H2/b6-3+.
What are the key properties of (E)-3-(4-bromophenyl)-1-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 421.29 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 73330398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).