phenacyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

C20H19F3N2O3 — CID 9104185

IUPACphenacyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1
InChIInChI=1S/C20H19F3N2O3/c21-20(22,23)16-6-7-18(24-12-16)25-10-8-15(9-11-25)19(27)28-13-17(26)14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2
InChIKeyNGLHOHRXVCPRLO-UHFFFAOYSA-N
MW392.38 g/mol
LogP3.74
Rot. Bonds5

About phenacyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

phenacyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 9104185) has the molecular formula C20H19F3N2O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is phenacyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namephenacyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
PubChem CID9104185
Molecular FormulaC20H19F3N2O3
Molecular Weight392.38 g/mol
Exact Mass392.13
IUPAC Namephenacyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1
InChIInChI=1S/C20H19F3N2O3/c21-20(22,23)16-6-7-18(24-12-16)25-10-8-15(9-11-25)19(27)28-13-17(26)14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2
InChIKeyNGLHOHRXVCPRLO-UHFFFAOYSA-N
XLogP3.74
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Azaperone
CID 15443
3-[4-(pyridin-2-yl)piperazin-1-yl]-2-benzofuran-1(3H)-one
CID 662516
[2-(4-Ethoxyphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16279350
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16283720
[1-(3,4-Dimethylphenyl)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylate
CID 16283723
(1-Oxo-1-phenylpropan-2-yl) 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16285159
US9802924, Entry 35
CID 86272898
Butyrophenone, 4'-fluoro-2-hydroxy-4-(4-(2-pyridyl)-1-piperazinyl)-
CID 39884
[2-(4-Bromophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16278121
[2-(3-Bromophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 24980185
[2-(4-Fluorophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 8933262
[1-(4-Ethoxyphenyl)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16282191

Frequently Asked Questions

What is the IUPAC name of phenacyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of phenacyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (CID 9104185) is phenacyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for phenacyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for phenacyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is O=C(COC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccccc1.
What is the InChIKey of phenacyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is NGLHOHRXVCPRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3/c21-20(22,23)16-6-7-18(24-12-16)25-10-8-15(9-11-25)19(27)28-13-17(26)14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2.
What are the key properties of phenacyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
phenacyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 392.38 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 9104185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).