[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

C18H20F3NO5 — CID 71887718

IUPAC[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCC(=O)N2CCCC(C(F)(F)F)C2)cc1O
InChIInChI=1S/C18H20F3NO5/c1-26-15-6-4-12(9-14(15)23)5-7-17(25)27-11-16(24)22-8-2-3-13(10-22)18(19,20)21/h4-7,9,13,23H,2-3,8,10-11H2,1H3
InChIKeySJLZGCSFSQCRQD-UHFFFAOYSA-N
MW387.35 g/mol
LogP2.76
Rot. Bonds5

About [2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate

[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 71887718) has the molecular formula C18H20F3NO5 and a molecular weight of 387.35 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
PubChem CID71887718
Molecular FormulaC18H20F3NO5
Molecular Weight387.35 g/mol
Exact Mass387.13
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OCC(=O)N2CCCC(C(F)(F)F)C2)cc1O
InChIInChI=1S/C18H20F3NO5/c1-26-15-6-4-12(9-14(15)23)5-7-17(25)27-11-16(24)22-8-2-3-13(10-22)18(19,20)21/h4-7,9,13,23H,2-3,8,10-11H2,1H3
InChIKeySJLZGCSFSQCRQD-UHFFFAOYSA-N
XLogP2.76
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate (CID 71887718) is [2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OCC(=O)N2CCCC(C(F)(F)F)C2)cc1O.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is SJLZGCSFSQCRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO5/c1-26-15-6-4-12(9-14(15)23)5-7-17(25)27-11-16(24)22-8-2-3-13(10-22)18(19,20)21/h4-7,9,13,23H,2-3,8,10-11H2,1H3.
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate?
[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 387.35 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 71887718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).