3-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one

C14H17F3N4O — CID 56826568

IUPAC3-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H17F3N4O/c1-10(2)9-12(22)20-5-7-21(8-6-20)13-18-4-3-11(19-13)14(15,16)17/h3-4,9H,5-8H2,1-2H3
InChIKeyULKOSOPDTDDXNW-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.11
Rot. Bonds2

About 3-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one

3-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one (PubChem CID 56826568) has the molecular formula C14H17F3N4O and a molecular weight of 314.31 g/mol. Its IUPAC name is 3-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one
PubChem CID56826568
Molecular FormulaC14H17F3N4O
Molecular Weight314.31 g/mol
Exact Mass314.14
IUPAC Name3-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C14H17F3N4O/c1-10(2)9-12(22)20-5-7-21(8-6-20)13-18-4-3-11(19-13)14(15,16)17/h3-4,9H,5-8H2,1-2H3
InChIKeyULKOSOPDTDDXNW-UHFFFAOYSA-N
XLogP2.11
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.11
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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Related Compounds

ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 155980463
[(1R,2R)-2-methylcyclopropyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 95321382
2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 36615862
4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]benzenesulfonamide
CID 171996749
1,3-benzodioxol-5-yl-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 36723255
[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 67365390
[(6S)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 97239113
[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol
CID 26986145
N-methyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanesulfonamide
CID 48736158
1-thiomorpholin-4-yl-2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethanone
CID 171993004
methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
CID 112731125
2-(ethylamino)-2-(2-oxoethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 87799581

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one?
The IUPAC name of 3-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one (CID 56826568) is 3-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for 3-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one is CC(C)=CC(=O)N1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of 3-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one?
The InChIKey is ULKOSOPDTDDXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O/c1-10(2)9-12(22)20-5-7-21(8-6-20)13-18-4-3-11(19-13)14(15,16)17/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 3-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one?
3-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 314.31 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 56826568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).