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

C14H16F3N3O3 — CID 140543300

IUPAC[2-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
SMILESCc1ccnc(N2CCC(CC(=O)OC(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C14H16F3N3O3/c1-9-2-5-18-13(19-9)20-6-3-10(4-7-20)8-11(21)23-12(22)14(15,16)17/h2,5,10H,3-4,6-8H2,1H3
InChIKeyXKJFELNZKIAUGK-UHFFFAOYSA-N
MW331.29 g/mol
LogP2.02
Rot. Bonds3

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

[2-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 140543300) has the molecular formula C14H16F3N3O3 and a molecular weight of 331.29 g/mol. Its IUPAC name is [2-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
PubChem CID140543300
Molecular FormulaC14H16F3N3O3
Molecular Weight331.29 g/mol
Exact Mass331.11
IUPAC Name[2-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
SMILESCc1ccnc(N2CCC(CC(=O)OC(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C14H16F3N3O3/c1-9-2-5-18-13(19-9)20-6-3-10(4-7-20)8-11(21)23-12(22)14(15,16)17/h2,5,10H,3-4,6-8H2,1H3
InChIKeyXKJFELNZKIAUGK-UHFFFAOYSA-N
XLogP2.02
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.02
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-(4-methylpyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate (CID 140543300) is [2-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate is Cc1ccnc(N2CCC(CC(=O)OC(=O)C(F)(F)F)CC2)n1.
What is the InChIKey of [2-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is XKJFELNZKIAUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3/c1-9-2-5-18-13(19-9)20-6-3-10(4-7-20)8-11(21)23-12(22)14(15,16)17/h2,5,10H,3-4,6-8H2,1H3.
What are the key properties of [2-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate?
[2-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 331.29 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140543300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).