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

C13H15F3N4O — CID 123441424

IUPAC4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one
SMILESCc1ccnc(N2CCN(C(=O)C=CC(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
InChIKeyKAUQHALQEQZNBL-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.55
Rot. Bonds2

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

4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one (PubChem CID 123441424) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one
PubChem CID123441424
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one
SMILESCc1ccnc(N2CCN(C(=O)C=CC(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
InChIKeyKAUQHALQEQZNBL-UHFFFAOYSA-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'}

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

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Related Compounds

1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)pyrimidin-2(1H)-one
CID 10252580
1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3-(trifluoromethyl)pyridin-2(1H)-one
CID 44409704
1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3-methylpyridin-2(1H)-one
CID 44409726
1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-6-methylpyridin-2(1H)-one
CID 44409888
1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-5-chloropyridin-2(1H)-one
CID 44409925
2,2,2-Trifluoro-1-(4-(pyrimidin-2-yl)piperazin-1-yl)ethan-1-one
CID 753091
N,N-dimethyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-sulfonamide
CID 9819260
[5-(Trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
CID 2810209
1-[(2-methylpyrimidin-4-yl)methyl]-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
CID 47491854
1-[2-(4-Methylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 73439401
3-Ethyl-4-(4-methylpyrimidin-2-yl)piperazin-2-one
CID 75379310
1-methyl-3-(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazine-1-carbonyl)pyridin-2(1H)-one
CID 91631489

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one (CID 123441424) is 4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one is Cc1ccnc(N2CCN(C(=O)C=CC(F)(F)F)CC2)n1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one?
The InChIKey is KAUQHALQEQZNBL-UHFFFAOYSA-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.
What are the key properties of 4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one?
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 4,4,4-trifluoro-1-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 123441424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).