[2-(3-ethylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate

C22H24F3N3O3 — CID 24982656

IUPAC[2-(3-ethylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESCCc1cccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C22H24F3N3O3/c1-2-15-4-3-5-18(12-15)27-20(29)14-31-21(30)16-8-10-28(11-9-16)19-7-6-17(13-26-19)22(23,24)25/h3-7,12-13,16H,2,8-11,14H2,1H3,(H,27,29)
InChIKeyJIOPMTFILUPTEQ-UHFFFAOYSA-N
MW435.45 g/mol
LogP4.06
Rot. Bonds6

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

[2-(3-ethylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 24982656) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is [2-(3-ethylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(3-ethylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
PubChem CID24982656
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name[2-(3-ethylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
SMILESCCc1cccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIInChI=1S/C22H24F3N3O3/c1-2-15-4-3-5-18(12-15)27-20(29)14-31-21(30)16-8-10-28(11-9-16)19-7-6-17(13-26-19)22(23,24)25/h3-7,12-13,16H,2,8-11,14H2,1H3,(H,27,29)
InChIKeyJIOPMTFILUPTEQ-UHFFFAOYSA-N
XLogP4.06
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of [2-(3-ethylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate (CID 24982656) is [2-(3-ethylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-(3-ethylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for [2-(3-ethylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is CCc1cccc(NC(=O)COC(=O)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1.
What is the InChIKey of [2-(3-ethylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is JIOPMTFILUPTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-2-15-4-3-5-18(12-15)27-20(29)14-31-21(30)16-8-10-28(11-9-16)19-7-6-17(13-26-19)22(23,24)25/h3-7,12-13,16H,2,8-11,14H2,1H3,(H,27,29).
What are the key properties of [2-(3-ethylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate?
[2-(3-ethylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 435.45 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylanilino)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 24982656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).