ethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate

C18H20F3NO3 — CID 102603299

IUPACethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H20F3NO3/c1-2-25-17(24)14-9-11-22(12-10-14)16(23)8-5-13-3-6-15(7-4-13)18(19,20)21/h3-8,14H,2,9-12H2,1H3
InChIKeyXDPUEGJDLQXSGU-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.52
Rot. Bonds4

About ethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate

ethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate (PubChem CID 102603299) has the molecular formula C18H20F3NO3 and a molecular weight of 355.36 g/mol. Its IUPAC name is ethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate
PubChem CID102603299
Molecular FormulaC18H20F3NO3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Nameethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H20F3NO3/c1-2-25-17(24)14-9-11-22(12-10-14)16(23)8-5-13-3-6-15(7-4-13)18(19,20)21/h3-8,14H,2,9-12H2,1H3
InChIKeyXDPUEGJDLQXSGU-UHFFFAOYSA-N
XLogP3.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.52
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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Related Compounds

1-[(Z)-3-(4-tert-butylphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 2176419
4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylic acid
CID 130454938
ethyl 1-[3-(3-nitrophenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 879588
4-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]-1,4-diazepane-1-carboxamide
CID 72687307
ethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
CID 55319408
ethyl 1-[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155284
ethyl (E)-2-oxo-4-[4-(trifluoromethyl)phenyl]but-3-enoate
CID 46217691
N-ethyl-2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperazin-1-yl]acetamide
CID 39569178
(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 82043241
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979
ethyl 1-[N'-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155058
ethyl 1-[2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]piperidine-4-carboxylate
CID 51162077

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate (CID 102603299) is ethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C=Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is XDPUEGJDLQXSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO3/c1-2-25-17(24)14-9-11-22(12-10-14)16(23)8-5-13-3-6-15(7-4-13)18(19,20)21/h3-8,14H,2,9-12H2,1H3.
What are the key properties of ethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate?
ethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 355.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 102603299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).