[2-(4-chlorophenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate

C20H18ClF3N2O3 — CID 55728375

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
SMILESO=C(COC(=O)C1CCCN(c2ncccc2C(F)(F)F)C1)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClF3N2O3/c21-15-7-5-13(6-8-15)17(27)12-29-19(28)14-3-2-10-26(11-14)18-16(20(22,23)24)4-1-9-25-18/h1,4-9,14H,2-3,10-12H2
InChIKeyQPXSMYDCYAWURJ-UHFFFAOYSA-N
MW426.82 g/mol
LogP4.40
Rot. Bonds5

About [2-(4-chlorophenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate (PubChem CID 55728375) has the molecular formula C20H18ClF3N2O3 and a molecular weight of 426.82 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
PubChem CID55728375
Molecular FormulaC20H18ClF3N2O3
Molecular Weight426.82 g/mol
Exact Mass426.10
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
SMILESO=C(COC(=O)C1CCCN(c2ncccc2C(F)(F)F)C1)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClF3N2O3/c21-15-7-5-13(6-8-15)17(27)12-29-19(28)14-3-2-10-26(11-14)18-16(20(22,23)24)4-1-9-25-18/h1,4-9,14H,2-3,10-12H2
InChIKeyQPXSMYDCYAWURJ-UHFFFAOYSA-N
XLogP4.40
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.82
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate (CID 55728375) is [2-(4-chlorophenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate is O=C(COC(=O)C1CCCN(c2ncccc2C(F)(F)F)C1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate?
The InChIKey is QPXSMYDCYAWURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O3/c21-15-7-5-13(6-8-15)17(27)12-29-19(28)14-3-2-10-26(11-14)18-16(20(22,23)24)4-1-9-25-18/h1,4-9,14H,2-3,10-12H2.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate?
[2-(4-chlorophenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate has a molecular weight of 426.82 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate is sourced from PubChem (CID 55728375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).