ethyl (E)-5-[2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]pent-2-enoate

C20H26F3NO2 — CID 130195712

IUPACethyl (E)-5-[2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]pent-2-enoate
SMILESCCOC(=O)/C=C/CCc1cc(C(F)(F)F)ccc1C1CCN(C)CC1
InChIInChI=1S/C20H26F3NO2/c1-3-26-19(25)7-5-4-6-16-14-17(20(21,22)23)8-9-18(16)15-10-12-24(2)13-11-15/h5,7-9,14-15H,3-4,6,10-13H2,1-2H3/b7-5+
InChIKeyMNWJTLPQFDQOSL-FNORWQNLSA-N
MW369.43 g/mol
LogP4.57
Rot. Bonds6

About ethyl (E)-5-[2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]pent-2-enoate

ethyl (E)-5-[2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]pent-2-enoate (PubChem CID 130195712) has the molecular formula C20H26F3NO2 and a molecular weight of 369.43 g/mol. Its IUPAC name is ethyl (E)-5-[2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]pent-2-enoate
PubChem CID130195712
Molecular FormulaC20H26F3NO2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC Nameethyl (E)-5-[2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]pent-2-enoate
SMILESCCOC(=O)/C=C/CCc1cc(C(F)(F)F)ccc1C1CCN(C)CC1
InChIInChI=1S/C20H26F3NO2/c1-3-26-19(25)7-5-4-6-16-14-17(20(21,22)23)8-9-18(16)15-10-12-24(2)13-11-15/h5,7-9,14-15H,3-4,6,10-13H2,1-2H3/b7-5+
InChIKeyMNWJTLPQFDQOSL-FNORWQNLSA-N
XLogP4.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-5-[2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]pent-2-enoate?
The IUPAC name of ethyl (E)-5-[2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]pent-2-enoate (CID 130195712) is ethyl (E)-5-[2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]pent-2-enoate.
What is the SMILES notation for ethyl (E)-5-[2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]pent-2-enoate?
The canonical SMILES for ethyl (E)-5-[2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]pent-2-enoate is CCOC(=O)/C=C/CCc1cc(C(F)(F)F)ccc1C1CCN(C)CC1.
What is the InChIKey of ethyl (E)-5-[2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]pent-2-enoate?
The InChIKey is MNWJTLPQFDQOSL-FNORWQNLSA-N. The full InChI is InChI=1S/C20H26F3NO2/c1-3-26-19(25)7-5-4-6-16-14-17(20(21,22)23)8-9-18(16)15-10-12-24(2)13-11-15/h5,7-9,14-15H,3-4,6,10-13H2,1-2H3/b7-5+.
What are the key properties of ethyl (E)-5-[2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]pent-2-enoate?
ethyl (E)-5-[2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]pent-2-enoate has a molecular weight of 369.43 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[2-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)phenyl]pent-2-enoate is sourced from PubChem (CID 130195712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).