(E)-4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one

C13H15F3N4O — CID 71765253

IUPAC(E)-4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one
SMILESCc1ccnc(N2CCN(C(=O)/C=C/C(F)(F)F)CC2)n1
InChIInChI=1S/C13H15F3N4O/c1-10-3-5-17-12(18-10)20-8-6-19(7-9-20)11(21)2-4-13(14,15)16/h2-5H,6-9H2,1H3/b4-2+
InChIKeyKAUQHALQEQZNBL-DUXPYHPUSA-N
MW300.28 g/mol
LogP1.55
Rot. Bonds2

About (E)-4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one

(E)-4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one (PubChem CID 71765253) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one
PubChem CID71765253
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name(E)-4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one
SMILESCc1ccnc(N2CCN(C(=O)/C=C/C(F)(F)F)CC2)n1
InChIInChI=1S/C13H15F3N4O/c1-10-3-5-17-12(18-10)20-8-6-19(7-9-20)11(21)2-4-13(14,15)16/h2-5H,6-9H2,1H3/b4-2+
InChIKeyKAUQHALQEQZNBL-DUXPYHPUSA-N
XLogP1.55
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.55
H-Bond Donors ≤ 50
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)-4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one (CID 71765253) is (E)-4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one is Cc1ccnc(N2CCN(C(=O)/C=C/C(F)(F)F)CC2)n1.
What is the InChIKey of (E)-4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one?
The InChIKey is KAUQHALQEQZNBL-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H15F3N4O/c1-10-3-5-17-12(18-10)20-8-6-19(7-9-20)11(21)2-4-13(14,15)16/h2-5H,6-9H2,1H3/b4-2+.
What are the key properties of (E)-4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one?
(E)-4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one has a molecular weight of 300.28 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 71765253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).