[2-(benzhydrylamino)-2-oxoethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate

C25H25F3N2O4 — CID 6069005

IUPAC[2-(benzhydrylamino)-2-oxoethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25F3N2O4/c26-25(27,28)21(31)13-16-30-14-11-20(12-15-30)24(33)34-17-22(32)29-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,13,16,20,23H,11-12,14-15,17H2,(H,29,32)/b16-13+
InChIKeyWVPNVUXOUZMOKO-DTQAZKPQSA-N
MW474.48 g/mol
LogP3.79
Rot. Bonds8

About [2-(benzhydrylamino)-2-oxoethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate

[2-(benzhydrylamino)-2-oxoethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate (PubChem CID 6069005) has the molecular formula C25H25F3N2O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is [2-(benzhydrylamino)-2-oxoethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(benzhydrylamino)-2-oxoethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate
PubChem CID6069005
Molecular FormulaC25H25F3N2O4
Molecular Weight474.48 g/mol
Exact Mass474.18
IUPAC Name[2-(benzhydrylamino)-2-oxoethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25F3N2O4/c26-25(27,28)21(31)13-16-30-14-11-20(12-15-30)24(33)34-17-22(32)29-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,13,16,20,23H,11-12,14-15,17H2,(H,29,32)/b16-13+
InChIKeyWVPNVUXOUZMOKO-DTQAZKPQSA-N
XLogP3.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(benzhydrylamino)-2-oxoethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] cyclobutanecarboxylate
CID 9202083
ethyl 1-(benzhydrylcarbamoyl)piperidine-4-carboxylate
CID 108867399
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 27776322
N-benzhydryl-2-(2,2,2-trifluoroethoxy)acetamide
CID 86915357
ethyl 1-[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8718915
[2-(benzhydrylamino)-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834182
[2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 46793284
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999509
1-N-benzhydrylpiperidine-1,4-dicarboxamide
CID 108867553
N'-benzhydrylpentanediamide;2,2,2-trifluoroacetic acid
CID 175840511
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836509
1-O-tert-butyl 4-O-[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] piperidine-1,4-dicarboxylate
CID 8924669

Frequently Asked Questions

What is the IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate?
The IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate (CID 6069005) is [2-(benzhydrylamino)-2-oxoethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-(benzhydrylamino)-2-oxoethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate?
The canonical SMILES for [2-(benzhydrylamino)-2-oxoethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate is O=C(COC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(benzhydrylamino)-2-oxoethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate?
The InChIKey is WVPNVUXOUZMOKO-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H25F3N2O4/c26-25(27,28)21(31)13-16-30-14-11-20(12-15-30)24(33)34-17-22(32)29-23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,13,16,20,23H,11-12,14-15,17H2,(H,29,32)/b16-13+.
What are the key properties of [2-(benzhydrylamino)-2-oxoethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate?
[2-(benzhydrylamino)-2-oxoethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate has a molecular weight of 474.48 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzhydrylamino)-2-oxoethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate is sourced from PubChem (CID 6069005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).