4,4,4-trifluoro-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one

C14H18F3N3O — CID 86286240

IUPAC4,4,4-trifluoro-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
SMILESCc1cncnc1C1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C14H18F3N3O/c1-10-8-18-9-19-13(10)11-3-6-20(7-4-11)12(21)2-5-14(15,16)17/h8-9,11H,2-7H2,1H3
InChIKeyJJABOGIVMXABHT-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.83
Rot. Bonds3

About 4,4,4-trifluoro-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one (PubChem CID 86286240) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
PubChem CID86286240
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name4,4,4-trifluoro-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one
SMILESCc1cncnc1C1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C14H18F3N3O/c1-10-8-18-9-19-13(10)11-3-6-20(7-4-11)12(21)2-5-14(15,16)17/h8-9,11H,2-7H2,1H3
InChIKeyJJABOGIVMXABHT-UHFFFAOYSA-N
XLogP2.83
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one (CID 86286240) is 4,4,4-trifluoro-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one is Cc1cncnc1C1CCN(C(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one?
The InChIKey is JJABOGIVMXABHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-10-8-18-9-19-13(10)11-3-6-20(7-4-11)12(21)2-5-14(15,16)17/h8-9,11H,2-7H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one has a molecular weight of 301.31 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 86286240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).