2,2,3,3,4,4,4-heptafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one

C12H11F7N4O — CID 3520236

IUPAC2,2,3,3,4,4,4-heptafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
SMILESO=C(N1CCN(c2ncccn2)CC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F7N4O/c13-10(14,11(15,16)12(17,18)19)8(24)22-4-6-23(7-5-22)9-20-2-1-3-21-9/h1-3H,4-7H2
InChIKeyOGLMSODDFNIRSA-UHFFFAOYSA-N
MW360.23 g/mol
LogP1.96
Rot. Bonds3

About 2,2,3,3,4,4,4-heptafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one

2,2,3,3,4,4,4-heptafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 3520236) has the molecular formula C12H11F7N4O and a molecular weight of 360.23 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
PubChem CID3520236
Molecular FormulaC12H11F7N4O
Molecular Weight360.23 g/mol
Exact Mass360.08
IUPAC Name2,2,3,3,4,4,4-heptafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
SMILESO=C(N1CCN(c2ncccn2)CC1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F7N4O/c13-10(14,11(15,16)12(17,18)19)8(24)22-4-6-23(7-5-22)9-20-2-1-3-21-9/h1-3H,4-7H2
InChIKeyOGLMSODDFNIRSA-UHFFFAOYSA-N
XLogP1.96
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,4-heptafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
2,2-difluoro-2-(1-hydroxycyclobutyl)-1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethanone
CID 84594649
2-methyl-2-(methylamino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 62835425
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(4-pyrazin-2-ylpiperazin-1-yl)octan-1-one
CID 13298553
1-[4-[4-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]piperazin-1-yl]-2,2,3,3,4,4,4-heptafluorobutan-1-one
CID 46082101
(4-pyrimidin-2-ylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987866
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 78915307
N-cyclopropyl-2,2-dimethyl-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108957439
2,2,2-trifluoro-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 110344246
1-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-2-[2-(trifluoromethyl)phenyl]ethanone
CID 91766622
(4-pyrimidin-2-ylpiperazin-1-yl)-[4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 84556925
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one (CID 3520236) is 2,2,3,3,4,4,4-heptafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one is O=C(N1CCN(c2ncccn2)CC1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
The InChIKey is OGLMSODDFNIRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F7N4O/c13-10(14,11(15,16)12(17,18)19)8(24)22-4-6-23(7-5-22)9-20-2-1-3-21-9/h1-3H,4-7H2.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one?
2,2,3,3,4,4,4-heptafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 360.23 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 3520236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).