[2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C23H24F3N3O5 — CID 46793284

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCC(NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1
InChIInChI=1S/C23H24F3N3O5/c1-15(16-5-3-2-4-6-16)27-21(30)14-34-22(31)17-9-11-28(12-10-17)19-8-7-18(23(24,25)26)13-20(19)29(32)33/h2-8,13,15,17H,9-12,14H2,1H3,(H,27,30)
InChIKeyZTFBOWSUVNETFP-UHFFFAOYSA-N
MW479.46 g/mol
LogP4.25
Rot. Bonds7

About [2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate

[2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 46793284) has the molecular formula C23H24F3N3O5 and a molecular weight of 479.46 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID46793284
Molecular FormulaC23H24F3N3O5
Molecular Weight479.46 g/mol
Exact Mass479.17
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCC(NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1
InChIInChI=1S/C23H24F3N3O5/c1-15(16-5-3-2-4-6-16)27-21(30)14-34-22(31)17-9-11-28(12-10-17)19-8-7-18(23(24,25)26)13-20(19)29(32)33/h2-8,13,15,17H,9-12,14H2,1H3,(H,27,30)
InChIKeyZTFBOWSUVNETFP-UHFFFAOYSA-N
XLogP4.25
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 7894519
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379234
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378914
N-(2-amino-2-oxo-1-phenylethyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 42932024
N-[1-(2-methoxyphenyl)ethyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 42904930
1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 46600224
N-(3-methylbutan-2-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 43001849
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 32502846
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835530
N-(1-aminopropan-2-yl)-N-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 119582902
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 30558904
N'-(2-hydroxybenzoyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide
CID 27693886

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 46793284) is [2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate is CC(NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is ZTFBOWSUVNETFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O5/c1-15(16-5-3-2-4-6-16)27-21(30)14-34-22(31)17-9-11-28(12-10-17)19-8-7-18(23(24,25)26)13-20(19)29(32)33/h2-8,13,15,17H,9-12,14H2,1H3,(H,27,30).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
[2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 479.46 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 46793284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).