(3S,5S)-3,4-dibenzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)piperazine-2,6-dione

C27H27FN2O5 — CID 70686071

IUPAC(3S,5S)-3,4-dibenzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)piperazine-2,6-dione
SMILESCOCON1C(=O)[C@H]([C@H](O)c2ccc(F)cc2)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C27H27FN2O5/c1-34-18-35-30-26(32)23(16-19-8-4-2-5-9-19)29(17-20-10-6-3-7-11-20)24(27(30)33)25(31)21-12-14-22(28)15-13-21/h2-15,23-25,31H,16-18H2,1H3/t23-,24-,25+/m0/s1
InChIKeyQIKUUMQSCDMHLP-CCDWMCETSA-N
MW478.52 g/mol
LogP3.25
Rot. Bonds9

About (3S,5S)-3,4-dibenzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)piperazine-2,6-dione

(3S,5S)-3,4-dibenzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)piperazine-2,6-dione (PubChem CID 70686071) has the molecular formula C27H27FN2O5 and a molecular weight of 478.52 g/mol. Its IUPAC name is (3S,5S)-3,4-dibenzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)piperazine-2,6-dione.

Molecular Properties

Compound Name(3S,5S)-3,4-dibenzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)piperazine-2,6-dione
PubChem CID70686071
Molecular FormulaC27H27FN2O5
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC Name(3S,5S)-3,4-dibenzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)piperazine-2,6-dione
SMILESCOCON1C(=O)[C@H]([C@H](O)c2ccc(F)cc2)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C27H27FN2O5/c1-34-18-35-30-26(32)23(16-19-8-4-2-5-9-19)29(17-20-10-6-3-7-11-20)24(27(30)33)25(31)21-12-14-22(28)15-13-21/h2-15,23-25,31H,16-18H2,1H3/t23-,24-,25+/m0/s1
InChIKeyQIKUUMQSCDMHLP-CCDWMCETSA-N
XLogP3.25
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,4-dibenzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)piperazine-2,6-dione?
The IUPAC name of (3S,5S)-3,4-dibenzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)piperazine-2,6-dione (CID 70686071) is (3S,5S)-3,4-dibenzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)piperazine-2,6-dione.
What is the SMILES notation for (3S,5S)-3,4-dibenzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)piperazine-2,6-dione?
The canonical SMILES for (3S,5S)-3,4-dibenzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)piperazine-2,6-dione is COCON1C(=O)[C@H]([C@H](O)c2ccc(F)cc2)N(Cc2ccccc2)[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of (3S,5S)-3,4-dibenzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)piperazine-2,6-dione?
The InChIKey is QIKUUMQSCDMHLP-CCDWMCETSA-N. The full InChI is InChI=1S/C27H27FN2O5/c1-34-18-35-30-26(32)23(16-19-8-4-2-5-9-19)29(17-20-10-6-3-7-11-20)24(27(30)33)25(31)21-12-14-22(28)15-13-21/h2-15,23-25,31H,16-18H2,1H3/t23-,24-,25+/m0/s1.
What are the key properties of (3S,5S)-3,4-dibenzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)piperazine-2,6-dione?
(3S,5S)-3,4-dibenzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)piperazine-2,6-dione has a molecular weight of 478.52 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3,4-dibenzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)piperazine-2,6-dione is sourced from PubChem (CID 70686071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).