dibenzyl 4-[(4-fluorobenzoyl)amino]piperazine-1,3-dicarboxylate

C27H26FN3O5 — CID 151647759

IUPACdibenzyl 4-[(4-fluorobenzoyl)amino]piperazine-1,3-dicarboxylate
SMILESO=C(NN1CCN(C(=O)OCc2ccccc2)CC1C(=O)OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C27H26FN3O5/c28-23-13-11-22(12-14-23)25(32)29-31-16-15-30(27(34)36-19-21-9-5-2-6-10-21)17-24(31)26(33)35-18-20-7-3-1-4-8-20/h1-14,24H,15-19H2,(H,29,32)
InChIKeyQTWGMZUAFOQIGQ-UHFFFAOYSA-N
MW491.52 g/mol
LogP3.54
Rot. Bonds7

About dibenzyl 4-[(4-fluorobenzoyl)amino]piperazine-1,3-dicarboxylate

dibenzyl 4-[(4-fluorobenzoyl)amino]piperazine-1,3-dicarboxylate (PubChem CID 151647759) has the molecular formula C27H26FN3O5 and a molecular weight of 491.52 g/mol. Its IUPAC name is dibenzyl 4-[(4-fluorobenzoyl)amino]piperazine-1,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 4-[(4-fluorobenzoyl)amino]piperazine-1,3-dicarboxylate
PubChem CID151647759
Molecular FormulaC27H26FN3O5
Molecular Weight491.52 g/mol
Exact Mass491.19
IUPAC Namedibenzyl 4-[(4-fluorobenzoyl)amino]piperazine-1,3-dicarboxylate
SMILESO=C(NN1CCN(C(=O)OCc2ccccc2)CC1C(=O)OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C27H26FN3O5/c28-23-13-11-22(12-14-23)25(32)29-31-16-15-30(27(34)36-19-21-9-5-2-6-10-21)17-24(31)26(33)35-18-20-7-3-1-4-8-20/h1-14,24H,15-19H2,(H,29,32)
InChIKeyQTWGMZUAFOQIGQ-UHFFFAOYSA-N
XLogP3.54
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[(4-fluorophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440397
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
benzyl 3-cyclopropyl-4-(4-fluorophenyl)piperazine-1-carboxylate
CID 171770647
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate
CID 20787792
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate
CID 101251154
benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate
CID 86705437
benzyl 4-[(4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 170459932
dibenzyl 4-[3-(4-fluorophenyl)-3-oxopropyl]piperidine-1,2-dicarboxylate
CID 57273539
(2S)-1-benzyl-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440417
benzyl (3R,4S)-4-amino-3-fluoropiperidine-1-carboxylate;hydrochloride
CID 129320025

Frequently Asked Questions

What is the IUPAC name of dibenzyl 4-[(4-fluorobenzoyl)amino]piperazine-1,3-dicarboxylate?
The IUPAC name of dibenzyl 4-[(4-fluorobenzoyl)amino]piperazine-1,3-dicarboxylate (CID 151647759) is dibenzyl 4-[(4-fluorobenzoyl)amino]piperazine-1,3-dicarboxylate.
What is the SMILES notation for dibenzyl 4-[(4-fluorobenzoyl)amino]piperazine-1,3-dicarboxylate?
The canonical SMILES for dibenzyl 4-[(4-fluorobenzoyl)amino]piperazine-1,3-dicarboxylate is O=C(NN1CCN(C(=O)OCc2ccccc2)CC1C(=O)OCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of dibenzyl 4-[(4-fluorobenzoyl)amino]piperazine-1,3-dicarboxylate?
The InChIKey is QTWGMZUAFOQIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O5/c28-23-13-11-22(12-14-23)25(32)29-31-16-15-30(27(34)36-19-21-9-5-2-6-10-21)17-24(31)26(33)35-18-20-7-3-1-4-8-20/h1-14,24H,15-19H2,(H,29,32).
What are the key properties of dibenzyl 4-[(4-fluorobenzoyl)amino]piperazine-1,3-dicarboxylate?
dibenzyl 4-[(4-fluorobenzoyl)amino]piperazine-1,3-dicarboxylate has a molecular weight of 491.52 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4-[(4-fluorobenzoyl)amino]piperazine-1,3-dicarboxylate is sourced from PubChem (CID 151647759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).