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

C24H29FN2O5 — CID 70681844

IUPAC(3S,5S)-4-benzyl-3-[(R)-(2-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione
SMILESCOCON1C(=O)[C@H]([C@H](O)c2ccccc2F)N(Cc2ccccc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C24H29FN2O5/c1-16(2)13-20-23(29)27(32-15-31-3)24(30)21(22(28)18-11-7-8-12-19(18)25)26(20)14-17-9-5-4-6-10-17/h4-12,16,20-22,28H,13-15H2,1-3H3/t20-,21-,22+/m0/s1
InChIKeyJIJDXDMHZSENDI-FDFHNCONSA-N
MW444.50 g/mol
LogP3.05
Rot. Bonds9

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

(3S,5S)-4-benzyl-3-[(R)-(2-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione (PubChem CID 70681844) has the molecular formula C24H29FN2O5 and a molecular weight of 444.50 g/mol. Its IUPAC name is (3S,5S)-4-benzyl-3-[(R)-(2-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione.

Molecular Properties

Compound Name(3S,5S)-4-benzyl-3-[(R)-(2-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione
PubChem CID70681844
Molecular FormulaC24H29FN2O5
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Name(3S,5S)-4-benzyl-3-[(R)-(2-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione
SMILESCOCON1C(=O)[C@H]([C@H](O)c2ccccc2F)N(Cc2ccccc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C24H29FN2O5/c1-16(2)13-20-23(29)27(32-15-31-3)24(30)21(22(28)18-11-7-8-12-19(18)25)26(20)14-17-9-5-4-6-10-17/h4-12,16,20-22,28H,13-15H2,1-3H3/t20-,21-,22+/m0/s1
InChIKeyJIJDXDMHZSENDI-FDFHNCONSA-N
XLogP3.05
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.05
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'}

Analyze (3S,5S)-4-benzyl-3-[(R)-(2-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-4-benzyl-3-[(R)-(2-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione?
The IUPAC name of (3S,5S)-4-benzyl-3-[(R)-(2-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione (CID 70681844) is (3S,5S)-4-benzyl-3-[(R)-(2-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione.
What is the SMILES notation for (3S,5S)-4-benzyl-3-[(R)-(2-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione?
The canonical SMILES for (3S,5S)-4-benzyl-3-[(R)-(2-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione is COCON1C(=O)[C@H]([C@H](O)c2ccccc2F)N(Cc2ccccc2)[C@@H](CC(C)C)C1=O.
What is the InChIKey of (3S,5S)-4-benzyl-3-[(R)-(2-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione?
The InChIKey is JIJDXDMHZSENDI-FDFHNCONSA-N. The full InChI is InChI=1S/C24H29FN2O5/c1-16(2)13-20-23(29)27(32-15-31-3)24(30)21(22(28)18-11-7-8-12-19(18)25)26(20)14-17-9-5-4-6-10-17/h4-12,16,20-22,28H,13-15H2,1-3H3/t20-,21-,22+/m0/s1.
What are the key properties of (3S,5S)-4-benzyl-3-[(R)-(2-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione?
(3S,5S)-4-benzyl-3-[(R)-(2-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione has a molecular weight of 444.50 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-4-benzyl-3-[(R)-(2-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione is sourced from PubChem (CID 70681844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).