ethyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetate

C15H16ClF3N2O2 — CID 1477077

IUPACethyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetate
SMILESCCOC(=O)C=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C15H16ClF3N2O2/c1-2-23-13(22)7-10-3-5-21(6-4-10)14-12(16)8-11(9-20-14)15(17,18)19/h7-9H,2-6H2,1H3
InChIKeyGXCHGMIEDRGPIS-UHFFFAOYSA-N
MW348.75 g/mol
LogP3.84
Rot. Bonds3

About ethyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetate

ethyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetate (PubChem CID 1477077) has the molecular formula C15H16ClF3N2O2 and a molecular weight of 348.75 g/mol. Its IUPAC name is ethyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetate
PubChem CID1477077
Molecular FormulaC15H16ClF3N2O2
Molecular Weight348.75 g/mol
Exact Mass348.09
IUPAC Nameethyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetate
SMILESCCOC(=O)C=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C15H16ClF3N2O2/c1-2-23-13(22)7-10-3-5-21(6-4-10)14-12(16)8-11(9-20-14)15(17,18)19/h7-9H,2-6H2,1H3
InChIKeyGXCHGMIEDRGPIS-UHFFFAOYSA-N
XLogP3.84
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetate?
The IUPAC name of ethyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetate (CID 1477077) is ethyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetate.
What is the SMILES notation for ethyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetate?
The canonical SMILES for ethyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetate is CCOC(=O)C=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of ethyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetate?
The InChIKey is GXCHGMIEDRGPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N2O2/c1-2-23-13(22)7-10-3-5-21(6-4-10)14-12(16)8-11(9-20-14)15(17,18)19/h7-9H,2-6H2,1H3.
What are the key properties of ethyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetate?
ethyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetate has a molecular weight of 348.75 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-ylidene]acetate is sourced from PubChem (CID 1477077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).