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

C21H21BrFN3O2 — CID 122434923

IUPAC(E)-1-[4-(4-acetylanilino)piperazin-1-yl]-3-(4-bromo-2-fluorophenyl)prop-2-en-1-one
SMILESCC(=O)c1ccc(NN2CCN(C(=O)/C=C/c3ccc(Br)cc3F)CC2)cc1
InChIInChI=1S/C21H21BrFN3O2/c1-15(27)16-3-7-19(8-4-16)24-26-12-10-25(11-13-26)21(28)9-5-17-2-6-18(22)14-20(17)23/h2-9,14,24H,10-13H2,1H3/b9-5+
InChIKeyGOTQUBAQOXQHJK-WEVVVXLNSA-N
MW446.32 g/mol
LogP3.98
Rot. Bonds5

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

(E)-1-[4-(4-acetylanilino)piperazin-1-yl]-3-(4-bromo-2-fluorophenyl)prop-2-en-1-one (PubChem CID 122434923) has the molecular formula C21H21BrFN3O2 and a molecular weight of 446.32 g/mol. Its IUPAC name is (E)-1-[4-(4-acetylanilino)piperazin-1-yl]-3-(4-bromo-2-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-acetylanilino)piperazin-1-yl]-3-(4-bromo-2-fluorophenyl)prop-2-en-1-one
PubChem CID122434923
Molecular FormulaC21H21BrFN3O2
Molecular Weight446.32 g/mol
Exact Mass445.08
IUPAC Name(E)-1-[4-(4-acetylanilino)piperazin-1-yl]-3-(4-bromo-2-fluorophenyl)prop-2-en-1-one
SMILESCC(=O)c1ccc(NN2CCN(C(=O)/C=C/c3ccc(Br)cc3F)CC2)cc1
InChIInChI=1S/C21H21BrFN3O2/c1-15(27)16-3-7-19(8-4-16)24-26-12-10-25(11-13-26)21(28)9-5-17-2-6-18(22)14-20(17)23/h2-9,14,24H,10-13H2,1H3/b9-5+
InChIKeyGOTQUBAQOXQHJK-WEVVVXLNSA-N
XLogP3.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.32
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-[4-(4-acetylanilino)piperazin-1-yl]-3-(4-bromo-2-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-acetylanilino)piperazin-1-yl]-3-(4-bromo-2-fluorophenyl)prop-2-en-1-one (CID 122434923) is (E)-1-[4-(4-acetylanilino)piperazin-1-yl]-3-(4-bromo-2-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-acetylanilino)piperazin-1-yl]-3-(4-bromo-2-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-acetylanilino)piperazin-1-yl]-3-(4-bromo-2-fluorophenyl)prop-2-en-1-one is CC(=O)c1ccc(NN2CCN(C(=O)/C=C/c3ccc(Br)cc3F)CC2)cc1.
What is the InChIKey of (E)-1-[4-(4-acetylanilino)piperazin-1-yl]-3-(4-bromo-2-fluorophenyl)prop-2-en-1-one?
The InChIKey is GOTQUBAQOXQHJK-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H21BrFN3O2/c1-15(27)16-3-7-19(8-4-16)24-26-12-10-25(11-13-26)21(28)9-5-17-2-6-18(22)14-20(17)23/h2-9,14,24H,10-13H2,1H3/b9-5+.
What are the key properties of (E)-1-[4-(4-acetylanilino)piperazin-1-yl]-3-(4-bromo-2-fluorophenyl)prop-2-en-1-one?
(E)-1-[4-(4-acetylanilino)piperazin-1-yl]-3-(4-bromo-2-fluorophenyl)prop-2-en-1-one has a molecular weight of 446.32 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-acetylanilino)piperazin-1-yl]-3-(4-bromo-2-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 122434923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).