(E)-3-(4-bromophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

C21H19BrF4N2O — CID 73330399

IUPAC(E)-3-(4-bromophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H19BrF4N2O/c22-17-5-1-15(2-6-17)3-8-20(29)28-11-9-27(10-12-28)14-16-4-7-18(23)13-19(16)21(24,25)26/h1-8,13H,9-12,14H2/b8-3+
InChIKeyMFQRMKLWPGAHIZ-FPYGCLRLSA-N
MW471.29 g/mol
LogP4.96
Rot. Bonds4

About (E)-3-(4-bromophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 73330399) has the molecular formula C21H19BrF4N2O and a molecular weight of 471.29 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID73330399
Molecular FormulaC21H19BrF4N2O
Molecular Weight471.29 g/mol
Exact Mass470.06
IUPAC Name(E)-3-(4-bromophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H19BrF4N2O/c22-17-5-1-15(2-6-17)3-8-20(29)28-11-9-27(10-12-28)14-16-4-7-18(23)13-19(16)21(24,25)26/h1-8,13H,9-12,14H2/b8-3+
InChIKeyMFQRMKLWPGAHIZ-FPYGCLRLSA-N
XLogP4.96
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.29
LogP ≤ 54.96
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-[[4-fluoro-2-(trifluoromethyl)phenyl]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

Related Compounds

1-Benzyl-4-[3-(4-bromophenyl)acryloyl]piperazine
CID 1220338
1-[3-[1-[(4-Bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]-2,2,2-trifluoroethanone
CID 44580902
(4-Benzyl-piperazin-1-yl)-(4-bromo-phenyl)-methanone
CID 1098620
(4-Bromophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323342
(E)-3-(4-bromophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 46399493
(E)-3-(4-bromophenyl)-1-[4-[(4-fluoro-3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 73330396
(E)-3-(4-bromophenyl)-1-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 73330397
(E)-3-(4-bromophenyl)-1-[4-[(3,5-difluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 73330398
(E)-3-(4-bromophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 73330403
(E)-3-(4-bromophenyl)-1-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 73330406
(E)-3-(4-bromophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 73330416
(E)-3-(4-bromophenyl)-1-[4-[(3,5-dimethylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 73330417

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 73330399) is (E)-3-(4-bromophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(F)cc2C(F)(F)F)CC1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is MFQRMKLWPGAHIZ-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H19BrF4N2O/c22-17-5-1-15(2-6-17)3-8-20(29)28-11-9-27(10-12-28)14-16-4-7-18(23)13-19(16)21(24,25)26/h1-8,13H,9-12,14H2/b8-3+.
What are the key properties of (E)-3-(4-bromophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 471.29 g/mol, XLogP of 4.96, 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-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 73330399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).