3,3,3-trifluoro-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C12H12F6N4O — CID 91631522

IUPAC3,3,3-trifluoro-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESO=C(CC(F)(F)F)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C12H12F6N4O/c13-11(14,15)6-10(23)22-3-1-21(2-4-22)9-5-8(12(16,17)18)19-7-20-9/h5,7H,1-4,6H2
InChIKeyCGTRWGHWMCINHP-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.10
Rot. Bonds2

About 3,3,3-trifluoro-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

3,3,3-trifluoro-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 91631522) has the molecular formula C12H12F6N4O and a molecular weight of 342.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID91631522
Molecular FormulaC12H12F6N4O
Molecular Weight342.24 g/mol
Exact Mass342.09
IUPAC Name3,3,3-trifluoro-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESO=C(CC(F)(F)F)N1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C12H12F6N4O/c13-11(14,15)6-10(23)22-3-1-21(2-4-22)9-5-8(12(16,17)18)19-7-20-9/h5,7H,1-4,6H2
InChIKeyCGTRWGHWMCINHP-UHFFFAOYSA-N
XLogP2.10
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-(trifluoromethyl)pyrimidin-2(1H)-one
CID 9983667
1-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-methylpyrimidin-2(1H)-one
CID 10253333
4-(Piperazin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 52987742
[5-(Trifluoromethyl)-2,3-dihydro-1,4-diazepin-1-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
CID 2810209
3-Ethyl-4-(6-methylpyrimidin-4-yl)piperazin-2-one
CID 75379309
6-(piperidin-1-yl)-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide
CID 91628643
2-(Cyclopentylthio)-1-(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)ethanone
CID 91631487
1-methyl-3-(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazine-1-carbonyl)pyridin-2(1H)-one
CID 91631489
2-methyl-6-(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazine-1-carbonyl)pyridazin-3(2H)-one
CID 91631493
2-(2-oxo-2-(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)ethyl)pyridazin-3(2H)-one
CID 91631519
2,2-Dimethyl-1-(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)propan-1-one
CID 91631570
Cyclobutyl(4-(2-methyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)methanone
CID 91631625

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 91631522) is 3,3,3-trifluoro-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is O=C(CC(F)(F)F)N1CCN(c2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of 3,3,3-trifluoro-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is CGTRWGHWMCINHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6N4O/c13-11(14,15)6-10(23)22-3-1-21(2-4-22)9-5-8(12(16,17)18)19-7-20-9/h5,7H,1-4,6H2.
What are the key properties of 3,3,3-trifluoro-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 342.24 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 91631522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).