[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate

C26H31FN2O5 — CID 55308722

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
SMILESCC1CCCC(C)N1C(=O)COc1ccc(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C26H31FN2O5/c1-18-4-3-5-19(2)29(18)25(31)17-33-23-12-8-21(9-13-23)26(32)34-16-24(30)28-15-14-20-6-10-22(27)11-7-20/h6-13,18-19H,3-5,14-17H2,1-2H3,(H,28,30)
InChIKeyPOFUQACSGCGPPO-UHFFFAOYSA-N
MW470.54 g/mol
LogP3.51
Rot. Bonds9

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate (PubChem CID 55308722) has the molecular formula C26H31FN2O5 and a molecular weight of 470.54 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
PubChem CID55308722
Molecular FormulaC26H31FN2O5
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
SMILESCC1CCCC(C)N1C(=O)COc1ccc(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1
InChIInChI=1S/C26H31FN2O5/c1-18-4-3-5-19(2)29(18)25(31)17-33-23-12-8-21(9-13-23)26(32)34-16-24(30)28-15-14-20-6-10-22(27)11-7-20/h6-13,18-19H,3-5,14-17H2,1-2H3,(H,28,30)
InChIKeyPOFUQACSGCGPPO-UHFFFAOYSA-N
XLogP3.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate with MolForge

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Related Compounds

1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 769399
[2-(cycloheptylamino)-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
CID 41175982
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 16507910
(2-anilino-2-oxoethyl) 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
CID 25431521
butyl 4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethoxy]benzoate
CID 7984412
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
CID 51511979
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 16507913
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
CID 25429655
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 55308644
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7500839
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2108773
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783610

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate (CID 55308722) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate is CC1CCCC(C)N1C(=O)COc1ccc(C(=O)OCC(=O)NCCc2ccc(F)cc2)cc1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate?
The InChIKey is POFUQACSGCGPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O5/c1-18-4-3-5-19(2)29(18)25(31)17-33-23-12-8-21(9-13-23)26(32)34-16-24(30)28-15-14-20-6-10-22(27)11-7-20/h6-13,18-19H,3-5,14-17H2,1-2H3,(H,28,30).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate has a molecular weight of 470.54 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate is sourced from PubChem (CID 55308722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).