2-(1-pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid

C13H16F3N3O4 — CID 66879902

IUPAC2-(1-pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC1CCN(c2ncccn2)CC1
InChIInChI=1S/C11H15N3O2.C2HF3O2/c15-10(16)8-9-2-6-14(7-3-9)11-12-4-1-5-13-11;3-2(4,5)1(6)7/h1,4-5,9H,2-3,6-8H2,(H,15,16);(H,6,7)
InChIKeyVYIOCQYBEXAUMX-UHFFFAOYSA-N
MW335.28 g/mol
LogP1.80
Rot. Bonds3

About 2-(1-pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid

2-(1-pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 66879902) has the molecular formula C13H16F3N3O4 and a molecular weight of 335.28 g/mol. Its IUPAC name is 2-(1-pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(1-pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid
PubChem CID66879902
Molecular FormulaC13H16F3N3O4
Molecular Weight335.28 g/mol
Exact Mass335.11
IUPAC Name2-(1-pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC1CCN(c2ncccn2)CC1
InChIInChI=1S/C11H15N3O2.C2HF3O2/c15-10(16)8-9-2-6-14(7-3-9)11-12-4-1-5-13-11;3-2(4,5)1(6)7/h1,4-5,9H,2-3,6-8H2,(H,15,16);(H,6,7)
InChIKeyVYIOCQYBEXAUMX-UHFFFAOYSA-N
XLogP1.80
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(1-pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid (CID 66879902) is 2-(1-pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(1-pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(1-pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CC1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(1-pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VYIOCQYBEXAUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2.C2HF3O2/c15-10(16)8-9-2-6-14(7-3-9)11-12-4-1-5-13-11;3-2(4,5)1(6)7/h1,4-5,9H,2-3,6-8H2,(H,15,16);(H,6,7).
What are the key properties of 2-(1-pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid?
2-(1-pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 335.28 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pyrimidin-2-ylpiperidin-4-yl)acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66879902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).