[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate

C26H31FN2O4 — CID 46660862

IUPAC[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate
SMILESCCCC(NC(=O)C(C)OC(=O)C1CCCN(C(=O)c2ccc(F)cc2)C1)c1ccccc1
InChIInChI=1S/C26H31FN2O4/c1-3-8-23(19-9-5-4-6-10-19)28-24(30)18(2)33-26(32)21-11-7-16-29(17-21)25(31)20-12-14-22(27)15-13-20/h4-6,9-10,12-15,18,21,23H,3,7-8,11,16-17H2,1-2H3,(H,28,30)
InChIKeyAYQNBRGKNHNKFV-UHFFFAOYSA-N
MW454.54 g/mol
LogP4.27
Rot. Bonds8

About [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate

[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate (PubChem CID 46660862) has the molecular formula C26H31FN2O4 and a molecular weight of 454.54 g/mol. Its IUPAC name is [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate
PubChem CID46660862
Molecular FormulaC26H31FN2O4
Molecular Weight454.54 g/mol
Exact Mass454.23
IUPAC Name[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate
SMILESCCCC(NC(=O)C(C)OC(=O)C1CCCN(C(=O)c2ccc(F)cc2)C1)c1ccccc1
InChIInChI=1S/C26H31FN2O4/c1-3-8-23(19-9-5-4-6-10-19)28-24(30)18(2)33-26(32)21-11-7-16-29(17-21)25(31)20-12-14-22(27)15-13-20/h4-6,9-10,12-15,18,21,23H,3,7-8,11,16-17H2,1-2H3,(H,28,30)
InChIKeyAYQNBRGKNHNKFV-UHFFFAOYSA-N
XLogP4.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate with MolForge

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Related Compounds

(3S)-1-(4-fluorobenzoyl)-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 39724050
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 51730871
3-[[1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]butanoic acid
CID 119220587
N-(2-amino-2-phenylethyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide;hydrochloride
CID 119527413
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 46811219
propan-2-yl (3R)-3-(2-chlorophenyl)-3-[[(3R)-1-(4-fluorobenzoyl)piperidine-3-carbonyl]amino]propanoate
CID 30207925
1-(4-fluorobenzoyl)-N-[[2-(methoxymethyl)phenyl]methyl]piperidine-3-carboxamide
CID 134023186
1-(4-fluorobenzoyl)-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
CID 51272724
N-[1-(3-chlorophenyl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18103394
N-[1-(3-bromophenyl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 55577882
1-(4-fluorobenzoyl)-N-methylpiperidine-3-carboxamide
CID 47128312
1-(4-fluorobenzoyl)-N-[2-(methylamino)propyl]piperidine-3-carboxamide;hydrochloride
CID 120831343

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate?
The IUPAC name of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate (CID 46660862) is [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate?
The canonical SMILES for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate is CCCC(NC(=O)C(C)OC(=O)C1CCCN(C(=O)c2ccc(F)cc2)C1)c1ccccc1.
What is the InChIKey of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate?
The InChIKey is AYQNBRGKNHNKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O4/c1-3-8-23(19-9-5-4-6-10-19)28-24(30)18(2)33-26(32)21-11-7-16-29(17-21)25(31)20-12-14-22(27)15-13-20/h4-6,9-10,12-15,18,21,23H,3,7-8,11,16-17H2,1-2H3,(H,28,30).
What are the key properties of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate?
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate has a molecular weight of 454.54 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 1-(4-fluorobenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 46660862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).