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

C14H15F3N2O3 — CID 87188945

IUPAC[2-(1-pyridin-4-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CC1CCN(c2ccncc2)CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C14H15F3N2O3/c15-14(16,17)13(21)22-12(20)9-10-3-7-19(8-4-10)11-1-5-18-6-2-11/h1-2,5-6,10H,3-4,7-9H2
InChIKeyCMMLAGLXADJZSV-UHFFFAOYSA-N
MW316.28 g/mol
LogP2.32
Rot. Bonds3

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

[2-(1-pyridin-4-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate (PubChem CID 87188945) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is [2-(1-pyridin-4-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(1-pyridin-4-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate
PubChem CID87188945
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Name[2-(1-pyridin-4-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CC1CCN(c2ccncc2)CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C14H15F3N2O3/c15-14(16,17)13(21)22-12(20)9-10-3-7-19(8-4-10)11-1-5-18-6-2-11/h1-2,5-6,10H,3-4,7-9H2
InChIKeyCMMLAGLXADJZSV-UHFFFAOYSA-N
XLogP2.32
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(Pyridin-4-yl)piperidine-4-carboxylic acid
CID 1268289
1-(Pyridin-4-yl)piperidine-3-carboxylic acid
CID 12895987
1-(Pyridin-4-yl)piperidine-4-carboxylic acid hydrochloride
CID 16217269
Ethyl 2,2-difluoro-2-(pyridin-4-yl)acetate
CID 59633981
2-[1-(Pyridin-4-yl)piperidin-4-yl]acetic acid hydrochloride
CID 68453603
1-(Pyridin-4-yl)piperidine-3-carboxylic acid hydrochloride
CID 69142709
1-(Pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 4547212
1-Pyridin-1-ium-4-ylpiperidine-4-carboxylate
CID 40487080
Ethyl1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 10083359
(3R)-3-prop-2-enyl-1-pyridin-4-ylpiperidine-3-carboxylic acid
CID 97121317
N,N-Dimethylpyridin-4-amine 2,2,2-trifluoroacetate
CID 11770447
4-Piperidin-1-ylpyridine;2,2,2-trifluoroacetic acid
CID 17949878

Frequently Asked Questions

What is the IUPAC name of [2-(1-pyridin-4-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(1-pyridin-4-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate (CID 87188945) is [2-(1-pyridin-4-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(1-pyridin-4-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(1-pyridin-4-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate is O=C(CC1CCN(c2ccncc2)CC1)OC(=O)C(F)(F)F.
What is the InChIKey of [2-(1-pyridin-4-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate?
The InChIKey is CMMLAGLXADJZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c15-14(16,17)13(21)22-12(20)9-10-3-7-19(8-4-10)11-1-5-18-6-2-11/h1-2,5-6,10H,3-4,7-9H2.
What are the key properties of [2-(1-pyridin-4-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate?
[2-(1-pyridin-4-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate has a molecular weight of 316.28 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-pyridin-4-ylpiperidin-4-yl)acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87188945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).