[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate

C24H23F3N2O4 — CID 46792704

IUPAC[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C24H23F3N2O4/c1-15(23(31)28-19-9-8-18(25)21(26)22(19)27)33-24(32)17-11-13-29(14-12-17)20(30)10-7-16-5-3-2-4-6-16/h2-10,15,17H,11-14H2,1H3,(H,28,31)/b10-7+
InChIKeyCQYYIVXMFGSBTA-JXMROGBWSA-N
MW460.45 g/mol
LogP3.93
Rot. Bonds6

About [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate

[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate (PubChem CID 46792704) has the molecular formula C24H23F3N2O4 and a molecular weight of 460.45 g/mol. Its IUPAC name is [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
PubChem CID46792704
Molecular FormulaC24H23F3N2O4
Molecular Weight460.45 g/mol
Exact Mass460.16
IUPAC Name[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C24H23F3N2O4/c1-15(23(31)28-19-9-8-18(25)21(26)22(19)27)33-24(32)17-11-13-29(14-12-17)20(30)10-7-16-5-3-2-4-6-16/h2-10,15,17H,11-14H2,1H3,(H,28,31)/b10-7+
InChIKeyCQYYIVXMFGSBTA-JXMROGBWSA-N
XLogP3.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(propylamino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 55424115
(1-amino-1-oxopropan-2-yl) 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate
CID 46792726
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98230589
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059349
(1-anilino-1-oxopropan-2-yl) 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55320775
methyl 2-[[1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carbonyl]-propan-2-ylamino]acetate
CID 78878024
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836659
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-methylsulfonylpiperidine-4-carboxylate
CID 41308558
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697628
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697623
N-(3-methylbutyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26637084
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407074

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The IUPAC name of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate (CID 46792704) is [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The canonical SMILES for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate is CC(OC(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
The InChIKey is CQYYIVXMFGSBTA-JXMROGBWSA-N. The full InChI is InChI=1S/C24H23F3N2O4/c1-15(23(31)28-19-9-8-18(25)21(26)22(19)27)33-24(32)17-11-13-29(14-12-17)20(30)10-7-16-5-3-2-4-6-16/h2-10,15,17H,11-14H2,1H3,(H,28,31)/b10-7+.
What are the key properties of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate?
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate has a molecular weight of 460.45 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxylate is sourced from PubChem (CID 46792704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).