[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate

C13H13F4N3O3 — CID 87189347

IUPAC[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CC1CCN(c2ncc(F)cn2)CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C13H13F4N3O3/c14-9-6-18-12(19-7-9)20-3-1-8(2-4-20)5-10(21)23-11(22)13(15,16)17/h6-8H,1-5H2
InChIKeyKIDSXTXJAKOVLR-UHFFFAOYSA-N
MW335.26 g/mol
LogP1.85
Rot. Bonds3

About [2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate

[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 87189347) has the molecular formula C13H13F4N3O3 and a molecular weight of 335.26 g/mol. Its IUPAC name is [2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
PubChem CID87189347
Molecular FormulaC13H13F4N3O3
Molecular Weight335.26 g/mol
Exact Mass335.09
IUPAC Name[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CC1CCN(c2ncc(F)cn2)CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C13H13F4N3O3/c14-9-6-18-12(19-7-9)20-3-1-8(2-4-20)5-10(21)23-11(22)13(15,16)17/h6-8H,1-5H2
InChIKeyKIDSXTXJAKOVLR-UHFFFAOYSA-N
XLogP1.85
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.26
LogP ≤ 51.85
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-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate (CID 87189347) is [2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate is O=C(CC1CCN(c2ncc(F)cn2)CC1)OC(=O)C(F)(F)F.
What is the InChIKey of [2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is KIDSXTXJAKOVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N3O3/c14-9-6-18-12(19-7-9)20-3-1-8(2-4-20)5-10(21)23-11(22)13(15,16)17/h6-8H,1-5H2.
What are the key properties of [2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate?
[2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 335.26 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87189347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).