ethyl 4-[[3-oxo-3-(2,3,4-trifluoroanilino)propanoyl]amino]piperidine-1-carboxylate

C17H20F3N3O4 — CID 108950288

IUPACethyl 4-[[3-oxo-3-(2,3,4-trifluoroanilino)propanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC(=O)Nc2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C17H20F3N3O4/c1-2-27-17(26)23-7-5-10(6-8-23)21-13(24)9-14(25)22-12-4-3-11(18)15(19)16(12)20/h3-4,10H,2,5-9H2,1H3,(H,21,24)(H,22,25)
InChIKeyZQMVOJDSHXMOKJ-UHFFFAOYSA-N
MW387.36 g/mol
LogP2.17
Rot. Bonds5

About ethyl 4-[[3-oxo-3-(2,3,4-trifluoroanilino)propanoyl]amino]piperidine-1-carboxylate

ethyl 4-[[3-oxo-3-(2,3,4-trifluoroanilino)propanoyl]amino]piperidine-1-carboxylate (PubChem CID 108950288) has the molecular formula C17H20F3N3O4 and a molecular weight of 387.36 g/mol. Its IUPAC name is ethyl 4-[[3-oxo-3-(2,3,4-trifluoroanilino)propanoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-oxo-3-(2,3,4-trifluoroanilino)propanoyl]amino]piperidine-1-carboxylate
PubChem CID108950288
Molecular FormulaC17H20F3N3O4
Molecular Weight387.36 g/mol
Exact Mass387.14
IUPAC Nameethyl 4-[[3-oxo-3-(2,3,4-trifluoroanilino)propanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC(=O)Nc2ccc(F)c(F)c2F)CC1
InChIInChI=1S/C17H20F3N3O4/c1-2-27-17(26)23-7-5-10(6-8-23)21-13(24)9-14(25)22-12-4-3-11(18)15(19)16(12)20/h3-4,10H,2,5-9H2,1H3,(H,21,24)(H,22,25)
InChIKeyZQMVOJDSHXMOKJ-UHFFFAOYSA-N
XLogP2.17
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[3-(3-chloro-4-fluoroanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950255
ethyl 4-[[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950268
ethyl 4-[3-oxo-3-(2,3,4-trifluoroanilino)propyl]piperazine-1-carboxylate
CID 109029204
ethyl 4-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108522111
ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108524123
ethyl 4-[[3-[(2-fluorophenyl)methylamino]-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108946231
2-[[N-(1-acetylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 119133307
ethyl 4-[[3-oxo-3-(2,4,6-trimethylanilino)propanoyl]amino]piperidine-1-carboxylate
CID 108950241
ethyl 4-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]piperidine-1-carboxylate
CID 109000410
ethyl 4-[[3-(4-cyanoanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950286
ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950238
methyl 4-[(2,3,4-trifluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 110754252

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-oxo-3-(2,3,4-trifluoroanilino)propanoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-oxo-3-(2,3,4-trifluoroanilino)propanoyl]amino]piperidine-1-carboxylate (CID 108950288) is ethyl 4-[[3-oxo-3-(2,3,4-trifluoroanilino)propanoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-oxo-3-(2,3,4-trifluoroanilino)propanoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-oxo-3-(2,3,4-trifluoroanilino)propanoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CC(=O)Nc2ccc(F)c(F)c2F)CC1.
What is the InChIKey of ethyl 4-[[3-oxo-3-(2,3,4-trifluoroanilino)propanoyl]amino]piperidine-1-carboxylate?
The InChIKey is ZQMVOJDSHXMOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O4/c1-2-27-17(26)23-7-5-10(6-8-23)21-13(24)9-14(25)22-12-4-3-11(18)15(19)16(12)20/h3-4,10H,2,5-9H2,1H3,(H,21,24)(H,22,25).
What are the key properties of ethyl 4-[[3-oxo-3-(2,3,4-trifluoroanilino)propanoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[3-oxo-3-(2,3,4-trifluoroanilino)propanoyl]amino]piperidine-1-carboxylate has a molecular weight of 387.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 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)propanoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108950288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).