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

C21H18BrF3N2O2 — CID 46399493

IUPAC(E)-3-(4-bromophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H18BrF3N2O2/c22-18-8-1-15(2-9-18)3-10-19(28)26-11-13-27(14-12-26)20(29)16-4-6-17(7-5-16)21(23,24)25/h1-10H,11-14H2/b10-3+
InChIKeyJVETWFRRRLUMFM-XCVCLJGOSA-N
MW467.29 g/mol
LogP4.47
Rot. Bonds3

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

(E)-3-(4-bromophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 46399493) has the molecular formula C21H18BrF3N2O2 and a molecular weight of 467.29 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID46399493
Molecular FormulaC21H18BrF3N2O2
Molecular Weight467.29 g/mol
Exact Mass466.05
IUPAC Name(E)-3-(4-bromophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H18BrF3N2O2/c22-18-8-1-15(2-9-18)3-10-19(28)26-11-13-27(14-12-26)20(29)16-4-6-17(7-5-16)21(23,24)25/h1-10H,11-14H2/b10-3+
InChIKeyJVETWFRRRLUMFM-XCVCLJGOSA-N
XLogP4.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.29
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one (CID 46399493) is (E)-3-(4-bromophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is JVETWFRRRLUMFM-XCVCLJGOSA-N. The full InChI is InChI=1S/C21H18BrF3N2O2/c22-18-8-1-15(2-9-18)3-10-19(28)26-11-13-27(14-12-26)20(29)16-4-6-17(7-5-16)21(23,24)25/h1-10H,11-14H2/b10-3+.
What are the key properties of (E)-3-(4-bromophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 467.29 g/mol, XLogP of 4.47, 3 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-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 46399493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).