ethyl 4-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]piperazine-1-carboxylate

C16H20F3N3O3 — CID 109029204

IUPACethyl 4-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C16H20F3N3O3/c1-2-25-16(24)22-9-7-21(8-10-22)6-5-13(23)20-12-4-3-11(17)14(18)15(12)19/h3-4H,2,5-10H2,1H3,(H,20,23)
InChIKeyHRHQJGUVIYILOQ-UHFFFAOYSA-N
MW359.35 g/mol
LogP2.21
Rot. Bonds5

About ethyl 4-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]piperazine-1-carboxylate

ethyl 4-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]piperazine-1-carboxylate (PubChem CID 109029204) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is ethyl 4-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]piperazine-1-carboxylate
PubChem CID109029204
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Nameethyl 4-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C16H20F3N3O3/c1-2-25-16(24)22-9-7-21(8-10-22)6-5-13(23)20-12-4-3-11(17)14(18)15(12)19/h3-4H,2,5-10H2,1H3,(H,20,23)
InChIKeyHRHQJGUVIYILOQ-UHFFFAOYSA-N
XLogP2.21
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-(2-methylsulfanylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 24588656
ethyl 4-[3-(2,3,4-trifluoroanilino)propanoyl]piperazine-1-carboxylate
CID 109029120
ethyl 4-[[3-oxo-3-(2,3,4-trifluoroanilino)propanoyl]amino]piperidine-1-carboxylate
CID 108950288
ethyl 4-[N-ethyl-N'-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164086
ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029191
ethyl 4-[3-(2,3-dichloroanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029198
ethyl 4-[3-(2,5-dimethylanilino)-3-oxopropyl]piperazine-1-carboxylate;oxalic acid
CID 171154401
ethyl 4-[3-oxo-3-(4-propan-2-yloxyanilino)propyl]piperazine-1-carboxylate
CID 109029167
ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 33406443
ethyl 4-[3-oxo-3-(4-piperidin-1-ylanilino)propyl]piperazine-1-carboxylate
CID 109029182
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
ethyl 4-[3-[2-chloro-5-(dimethylsulfamoyl)anilino]-3-oxopropyl]piperazine-1-carboxylate
CID 27154139

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]piperazine-1-carboxylate (CID 109029204) is ethyl 4-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCC(=O)Nc2ccc(F)c(F)c2F)CC1.
What is the InChIKey of ethyl 4-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]piperazine-1-carboxylate?
The InChIKey is HRHQJGUVIYILOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O3/c1-2-25-16(24)22-9-7-21(8-10-22)6-5-13(23)20-12-4-3-11(17)14(18)15(12)19/h3-4H,2,5-10H2,1H3,(H,20,23).
What are the key properties of ethyl 4-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]piperazine-1-carboxylate?
ethyl 4-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]piperazine-1-carboxylate has a molecular weight of 359.35 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 109029204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).