(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one

C21H17BrF4N2O2 — CID 46399492

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)ccc1F)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H17BrF4N2O2/c22-17-6-7-18(23)15(13-17)3-8-19(29)27-9-11-28(12-10-27)20(30)14-1-4-16(5-2-14)21(24,25)26/h1-8,13H,9-12H2/b8-3+
InChIKeyGTPIEFYMOSOZTQ-FPYGCLRLSA-N
MW485.28 g/mol
LogP4.60
Rot. Bonds3

About (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 46399492) has the molecular formula C21H17BrF4N2O2 and a molecular weight of 485.28 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID46399492
Molecular FormulaC21H17BrF4N2O2
Molecular Weight485.28 g/mol
Exact Mass484.04
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)ccc1F)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H17BrF4N2O2/c22-17-6-7-18(23)15(13-17)3-8-19(29)27-9-11-28(12-10-27)20(30)14-1-4-16(5-2-14)21(24,25)26/h1-8,13H,9-12H2/b8-3+
InChIKeyGTPIEFYMOSOZTQ-FPYGCLRLSA-N
XLogP4.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.28
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]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

[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108534348
3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126790019
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 26365764
(E)-3-pyridin-2-yl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 87024792
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
CID 55440994
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 9167688
(E)-3-[4-(difluoromethoxy)phenyl]-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 46399770
1-(3-aminopiperidin-1-yl)-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
CID 126782973
3-(5-bromo-2-fluorophenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941850
2-[4-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78817426
(E)-3-(4-bromophenyl)-1-[4-(4-ethenylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 122434932
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one (CID 46399492) is (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cc(Br)ccc1F)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GTPIEFYMOSOZTQ-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H17BrF4N2O2/c22-17-6-7-18(23)15(13-17)3-8-19(29)27-9-11-28(12-10-27)20(30)14-1-4-16(5-2-14)21(24,25)26/h1-8,13H,9-12H2/b8-3+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 485.28 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 46399492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).