[4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] 2-methylprop-2-enoate

C17H18F3NO3 — CID 174192719

IUPAC[4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(c2ccccc2)CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H18F3NO3/c1-12(2)14(22)24-16(13-6-4-3-5-7-13)8-10-21(11-9-16)15(23)17(18,19)20/h3-7H,1,8-11H2,2H3
InChIKeyKJIPZGUSYZBYJV-UHFFFAOYSA-N
MW341.33 g/mol
LogP3.19
Rot. Bonds3

About [4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] 2-methylprop-2-enoate

[4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] 2-methylprop-2-enoate (PubChem CID 174192719) has the molecular formula C17H18F3NO3 and a molecular weight of 341.33 g/mol. Its IUPAC name is [4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] 2-methylprop-2-enoate
PubChem CID174192719
Molecular FormulaC17H18F3NO3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Name[4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(c2ccccc2)CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H18F3NO3/c1-12(2)14(22)24-16(13-6-4-3-5-7-13)8-10-21(11-9-16)15(23)17(18,19)20/h3-7H,1,8-11H2,2H3
InChIKeyKJIPZGUSYZBYJV-UHFFFAOYSA-N
XLogP3.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.19
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 [4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] 2-methylprop-2-enoate (CID 174192719) is [4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(c2ccccc2)CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of [4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] 2-methylprop-2-enoate?
The InChIKey is KJIPZGUSYZBYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO3/c1-12(2)14(22)24-16(13-6-4-3-5-7-13)8-10-21(11-9-16)15(23)17(18,19)20/h3-7H,1,8-11H2,2H3.
What are the key properties of [4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] 2-methylprop-2-enoate?
[4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] 2-methylprop-2-enoate has a molecular weight of 341.33 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 174192719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).