acetic acid;[1-(2-methylpyrimidin-4-yl)piperidin-4-yl] 2,2,2-trifluoroacetate

C14H18F3N3O4 — CID 66881160

IUPACacetic acid;[1-(2-methylpyrimidin-4-yl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)O.Cc1nccc(N2CCC(OC(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C12H14F3N3O2.C2H4O2/c1-8-16-5-2-10(17-8)18-6-3-9(4-7-18)20-11(19)12(13,14)15;1-2(3)4/h2,5,9H,3-4,6-7H2,1H3;1H3,(H,3,4)
InChIKeyQMTGBFOVRIABLS-UHFFFAOYSA-N
MW349.31 g/mol
LogP1.95
Rot. Bonds2

About acetic acid;[1-(2-methylpyrimidin-4-yl)piperidin-4-yl] 2,2,2-trifluoroacetate

acetic acid;[1-(2-methylpyrimidin-4-yl)piperidin-4-yl] 2,2,2-trifluoroacetate (PubChem CID 66881160) has the molecular formula C14H18F3N3O4 and a molecular weight of 349.31 g/mol. Its IUPAC name is acetic acid;[1-(2-methylpyrimidin-4-yl)piperidin-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nameacetic acid;[1-(2-methylpyrimidin-4-yl)piperidin-4-yl] 2,2,2-trifluoroacetate
PubChem CID66881160
Molecular FormulaC14H18F3N3O4
Molecular Weight349.31 g/mol
Exact Mass349.12
IUPAC Nameacetic acid;[1-(2-methylpyrimidin-4-yl)piperidin-4-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)O.Cc1nccc(N2CCC(OC(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C12H14F3N3O2.C2H4O2/c1-8-16-5-2-10(17-8)18-6-3-9(4-7-18)20-11(19)12(13,14)15;1-2(3)4/h2,5,9H,3-4,6-7H2,1H3;1H3,(H,3,4)
InChIKeyQMTGBFOVRIABLS-UHFFFAOYSA-N
XLogP1.95
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[1-(2-methylpyrimidin-4-yl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The IUPAC name of acetic acid;[1-(2-methylpyrimidin-4-yl)piperidin-4-yl] 2,2,2-trifluoroacetate (CID 66881160) is acetic acid;[1-(2-methylpyrimidin-4-yl)piperidin-4-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for acetic acid;[1-(2-methylpyrimidin-4-yl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for acetic acid;[1-(2-methylpyrimidin-4-yl)piperidin-4-yl] 2,2,2-trifluoroacetate is CC(=O)O.Cc1nccc(N2CCC(OC(=O)C(F)(F)F)CC2)n1.
What is the InChIKey of acetic acid;[1-(2-methylpyrimidin-4-yl)piperidin-4-yl] 2,2,2-trifluoroacetate?
The InChIKey is QMTGBFOVRIABLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2.C2H4O2/c1-8-16-5-2-10(17-8)18-6-3-9(4-7-18)20-11(19)12(13,14)15;1-2(3)4/h2,5,9H,3-4,6-7H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;[1-(2-methylpyrimidin-4-yl)piperidin-4-yl] 2,2,2-trifluoroacetate?
acetic acid;[1-(2-methylpyrimidin-4-yl)piperidin-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 349.31 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[1-(2-methylpyrimidin-4-yl)piperidin-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66881160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).