[2-(1-pyrimidin-2-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate

C13H14F3N3O3 — CID 87189155

IUPAC[2-(1-pyrimidin-2-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CC1CCN(c2ncccn2)CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C13H14F3N3O3/c14-13(15,16)11(21)22-10(20)8-9-2-6-19(7-3-9)12-17-4-1-5-18-12/h1,4-5,9H,2-3,6-8H2
InChIKeyFPJBMDPILZERRK-UHFFFAOYSA-N
MW317.27 g/mol
LogP1.72
Rot. Bonds3

About [2-(1-pyrimidin-2-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate

[2-(1-pyrimidin-2-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate (PubChem CID 87189155) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is [2-(1-pyrimidin-2-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(1-pyrimidin-2-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate
PubChem CID87189155
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name[2-(1-pyrimidin-2-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CC1CCN(c2ncccn2)CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C13H14F3N3O3/c14-13(15,16)11(21)22-10(20)8-9-2-6-19(7-3-9)12-17-4-1-5-18-12/h1,4-5,9H,2-3,6-8H2
InChIKeyFPJBMDPILZERRK-UHFFFAOYSA-N
XLogP1.72
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1-pyrimidin-2-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(1-pyrimidin-2-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate (CID 87189155) is [2-(1-pyrimidin-2-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(1-pyrimidin-2-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(1-pyrimidin-2-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate is O=C(CC1CCN(c2ncccn2)CC1)OC(=O)C(F)(F)F.
What is the InChIKey of [2-(1-pyrimidin-2-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate?
The InChIKey is FPJBMDPILZERRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c14-13(15,16)11(21)22-10(20)8-9-2-6-19(7-3-9)12-17-4-1-5-18-12/h1,4-5,9H,2-3,6-8H2.
What are the key properties of [2-(1-pyrimidin-2-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate?
[2-(1-pyrimidin-2-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate has a molecular weight of 317.27 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-pyrimidin-2-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87189155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).