4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid

C20H21F3N2O5 — CID 141172728

IUPAC4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid
SMILESC=CCC(=O)N1C(C=CC(=O)OCC)CN(C(=O)O)CC1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H21F3N2O5/c1-3-5-17(26)25-13(6-7-18(27)30-4-2)10-24(20(28)29)11-16(25)12-8-14(21)19(23)15(22)9-12/h3,6-9,13,16H,1,4-5,10-11H2,2H3,(H,28,29)
InChIKeyQKDUOPILWCMWQY-UHFFFAOYSA-N
MW426.39 g/mol
LogP3.03
Rot. Bonds6

About 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid

4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid (PubChem CID 141172728) has the molecular formula C20H21F3N2O5 and a molecular weight of 426.39 g/mol. Its IUPAC name is 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid
PubChem CID141172728
Molecular FormulaC20H21F3N2O5
Molecular Weight426.39 g/mol
Exact Mass426.14
IUPAC Name4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid
SMILESC=CCC(=O)N1C(C=CC(=O)OCC)CN(C(=O)O)CC1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C20H21F3N2O5/c1-3-5-17(26)25-13(6-7-18(27)30-4-2)10-24(20(28)29)11-16(25)12-8-14(21)19(23)15(22)9-12/h3,6-9,13,16H,1,4-5,10-11H2,2H3,(H,28,29)
InChIKeyQKDUOPILWCMWQY-UHFFFAOYSA-N
XLogP3.03
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid (CID 141172728) is 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid is C=CCC(=O)N1C(C=CC(=O)OCC)CN(C(=O)O)CC1c1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid?
The InChIKey is QKDUOPILWCMWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O5/c1-3-5-17(26)25-13(6-7-18(27)30-4-2)10-24(20(28)29)11-16(25)12-8-14(21)19(23)15(22)9-12/h3,6-9,13,16H,1,4-5,10-11H2,2H3,(H,28,29).
What are the key properties of 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid?
4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid has a molecular weight of 426.39 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 141172728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).