[2-[1-(6-chloro-2-pyridinyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate

C14H14ClF3N2O3 — CID 87188848

IUPAC[2-[1-(6-chloro-2-pyridinyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CC1CCN(c2cccc(Cl)n2)CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C14H14ClF3N2O3/c15-10-2-1-3-11(19-10)20-6-4-9(5-7-20)8-12(21)23-13(22)14(16,17)18/h1-3,9H,4-8H2
InChIKeyNURVIMMRERFALW-UHFFFAOYSA-N
MW350.72 g/mol
LogP2.97
Rot. Bonds3

About [2-[1-(6-chloro-2-pyridinyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate

[2-[1-(6-chloro-2-pyridinyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 87188848) has the molecular formula C14H14ClF3N2O3 and a molecular weight of 350.72 g/mol. Its IUPAC name is [2-[1-(6-chloro-2-pyridinyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[1-(6-chloro-2-pyridinyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
PubChem CID87188848
Molecular FormulaC14H14ClF3N2O3
Molecular Weight350.72 g/mol
Exact Mass350.06
IUPAC Name[2-[1-(6-chloro-2-pyridinyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CC1CCN(c2cccc(Cl)n2)CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C14H14ClF3N2O3/c15-10-2-1-3-11(19-10)20-6-4-9(5-7-20)8-12(21)23-13(22)14(16,17)18/h1-3,9H,4-8H2
InChIKeyNURVIMMRERFALW-UHFFFAOYSA-N
XLogP2.97
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.72
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(6-chloro-2-pyridinyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[1-(6-chloro-2-pyridinyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate (CID 87188848) is [2-[1-(6-chloro-2-pyridinyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[1-(6-chloro-2-pyridinyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[1-(6-chloro-2-pyridinyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate is O=C(CC1CCN(c2cccc(Cl)n2)CC1)OC(=O)C(F)(F)F.
What is the InChIKey of [2-[1-(6-chloro-2-pyridinyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is NURVIMMRERFALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N2O3/c15-10-2-1-3-11(19-10)20-6-4-9(5-7-20)8-12(21)23-13(22)14(16,17)18/h1-3,9H,4-8H2.
What are the key properties of [2-[1-(6-chloro-2-pyridinyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate?
[2-[1-(6-chloro-2-pyridinyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 350.72 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(6-chloro-2-pyridinyl)piperidin-4-yl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87188848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).