[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

C22H23F3N2O3 — CID 9464208

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C22H23F3N2O3/c1-14-3-4-15(2)18(11-14)19(28)13-30-21(29)16-7-9-27(10-8-16)20-6-5-17(12-26-20)22(23,24)25/h3-6,11-12,16H,7-10,13H2,1-2H3
InChIKeySYCXQKJNPIUMCY-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.36
Rot. Bonds5

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 9464208) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
PubChem CID9464208
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C22H23F3N2O3/c1-14-3-4-15(2)18(11-14)19(28)13-30-21(29)16-7-9-27(10-8-16)20-6-5-17(12-26-20)22(23,24)25/h3-6,11-12,16H,7-10,13H2,1-2H3
InChIKeySYCXQKJNPIUMCY-UHFFFAOYSA-N
XLogP4.36
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate with MolForge

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Related Compounds

[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
Phenacyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 9104185
[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
[2-(4-Chlorophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16284167
[2-Oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16289937
1-[5-(Trifluoromethyl)-2-pyridyl]isonipecotic acid [2-keto-2-(2,4,5-trimethylphenyl)ethyl] ester
CID 16289938
[1-(4-Methylphenyl)-1-oxopropan-2-yl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16290090
[2-(2-Chlorophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 24979462
[2-(4-Ethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 8933132

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (CID 9464208) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is Cc1ccc(C)c(C(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is SYCXQKJNPIUMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-14-3-4-15(2)18(11-14)19(28)13-30-21(29)16-7-9-27(10-8-16)20-6-5-17(12-26-20)22(23,24)25/h3-6,11-12,16H,7-10,13H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 420.43 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 9464208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).