[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

C26H32F3N3O5 — CID 24983057

IUPAC[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOc1ccc(CCNC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OCC
InChIInChI=1S/C26H32F3N3O5/c1-3-35-21-7-5-18(15-22(21)36-4-2)9-12-30-24(33)17-37-25(34)19-10-13-32(14-11-19)23-8-6-20(16-31-23)26(27,28)29/h5-8,15-16,19H,3-4,9-14,17H2,1-2H3,(H,30,33)
InChIKeyJOCYZPLFSZTOMB-UHFFFAOYSA-N
MW523.55 g/mol
LogP4.02
Rot. Bonds11

About [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 24983057) has the molecular formula C26H32F3N3O5 and a molecular weight of 523.55 g/mol. Its IUPAC name is [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
PubChem CID24983057
Molecular FormulaC26H32F3N3O5
Molecular Weight523.55 g/mol
Exact Mass523.23
IUPAC Name[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOc1ccc(CCNC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OCC
InChIInChI=1S/C26H32F3N3O5/c1-3-35-21-7-5-18(15-22(21)36-4-2)9-12-30-24(33)17-37-25(34)19-10-13-32(14-11-19)23-8-6-20(16-31-23)26(27,28)29/h5-8,15-16,19H,3-4,9-14,17H2,1-2H3,(H,30,33)
InChIKeyJOCYZPLFSZTOMB-UHFFFAOYSA-N
XLogP4.02
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (CID 24983057) is [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is CCOc1ccc(CCNC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OCC.
What is the InChIKey of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is JOCYZPLFSZTOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O5/c1-3-35-21-7-5-18(15-22(21)36-4-2)9-12-30-24(33)17-37-25(34)19-10-13-32(14-11-19)23-8-6-20(16-31-23)26(27,28)29/h5-8,15-16,19H,3-4,9-14,17H2,1-2H3,(H,30,33).
What are the key properties of [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 523.55 g/mol, XLogP of 4.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 24983057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).