[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C20H19Cl3N2O3 — CID 2484968

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C20H19Cl3N2O3/c21-15-11-24-19(18(23)17(15)22)20(27)28-12-16(26)25-8-6-14(7-9-25)10-13-4-2-1-3-5-13/h1-5,11,14H,6-10,12H2
InChIKeyQIPHCOPGBBGXNZ-UHFFFAOYSA-N
MW441.74 g/mol
LogP4.68
Rot. Bonds5

About [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 2484968) has the molecular formula C20H19Cl3N2O3 and a molecular weight of 441.74 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID2484968
Molecular FormulaC20H19Cl3N2O3
Molecular Weight441.74 g/mol
Exact Mass440.05
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C20H19Cl3N2O3/c21-15-11-24-19(18(23)17(15)22)20(27)28-12-16(26)25-8-6-14(7-9-25)10-13-4-2-1-3-5-13/h1-5,11,14H,6-10,12H2
InChIKeyQIPHCOPGBBGXNZ-UHFFFAOYSA-N
XLogP4.68
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.74
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 2484968) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ncc(Cl)c(Cl)c1Cl.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is QIPHCOPGBBGXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N2O3/c21-15-11-24-19(18(23)17(15)22)20(27)28-12-16(26)25-8-6-14(7-9-25)10-13-4-2-1-3-5-13/h1-5,11,14H,6-10,12H2.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 441.74 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 2484968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).