ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate

C15H20F3N3O2 — CID 2781796

IUPACethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate
SMILESCCOC(=O)C(C)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H20F3N3O2/c1-3-23-14(22)11(2)20-6-8-21(9-7-20)13-5-4-12(10-19-13)15(16,17)18/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyDTOUWJLITNREJT-UHFFFAOYSA-N
MW331.34 g/mol
LogP2.17
Rot. Bonds4

About ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate

ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate (PubChem CID 2781796) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate
PubChem CID2781796
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Nameethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate
SMILESCCOC(=O)C(C)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C15H20F3N3O2/c1-3-23-14(22)11(2)20-6-8-21(9-7-20)13-5-4-12(10-19-13)15(16,17)18/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyDTOUWJLITNREJT-UHFFFAOYSA-N
XLogP2.17
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate?
The IUPAC name of ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate (CID 2781796) is ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate is CCOC(=O)C(C)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate?
The InChIKey is DTOUWJLITNREJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-3-23-14(22)11(2)20-6-8-21(9-7-20)13-5-4-12(10-19-13)15(16,17)18/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate?
ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate has a molecular weight of 331.34 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 2781796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).