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

C28H29FN2O6 — CID 5278514

IUPAC(3S,5S)-3-benzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione
SMILESCOCON1C(=O)[C@H]([C@H](O)c2ccc(F)cc2)N(Cc2ccc(OC)cc2)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C28H29FN2O6/c1-35-18-37-31-27(33)24(16-19-6-4-3-5-7-19)30(17-20-8-14-23(36-2)15-9-20)25(28(31)34)26(32)21-10-12-22(29)13-11-21/h3-15,24-26,32H,16-18H2,1-2H3/t24-,25-,26+/m0/s1
InChIKeyLCSTYFCMAMKKNK-KKUQBAQOSA-N
MW508.55 g/mol
LogP3.25
Rot. Bonds10

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

(3S,5S)-3-benzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione (PubChem CID 5278514) has the molecular formula C28H29FN2O6 and a molecular weight of 508.55 g/mol. Its IUPAC name is (3S,5S)-3-benzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione.

Molecular Properties

Compound Name(3S,5S)-3-benzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione
PubChem CID5278514
Molecular FormulaC28H29FN2O6
Molecular Weight508.55 g/mol
Exact Mass508.20
IUPAC Name(3S,5S)-3-benzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione
SMILESCOCON1C(=O)[C@H]([C@H](O)c2ccc(F)cc2)N(Cc2ccc(OC)cc2)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C28H29FN2O6/c1-35-18-37-31-27(33)24(16-19-6-4-3-5-7-19)30(17-20-8-14-23(36-2)15-9-20)25(28(31)34)26(32)21-10-12-22(29)13-11-21/h3-15,24-26,32H,16-18H2,1-2H3/t24-,25-,26+/m0/s1
InChIKeyLCSTYFCMAMKKNK-KKUQBAQOSA-N
XLogP3.25
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

3-[(4-Fluoro-phenyl)-hydroxy-methyl]-5-isobutyl-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione
CID 5278509
3-[(3-Fluoro-phenyl)-hydroxy-methyl]-5-isobutyl-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione
CID 5278510
3-[(2-Fluoro-phenyl)-hydroxy-methyl]-5-isobutyl-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione
CID 5278511
(3S,5S)-3-[(S)-(2-fluorophenyl)-hydroxy-methyl]-5-isobutyl-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione
CID 5278515
Methanesulfonic acid (4-fluoro-phenyl)-[6-isobutyl-1-(4-methoxy-benzyl)-4-methoxymethoxy-3,5-dioxo-piperazin-2-yl]-methyl ester
CID 5278520
Methanesulfonic acid (3-fluoro-phenyl)-[6-isobutyl-1-(4-methoxy-benzyl)-4-methoxymethoxy-3,5-dioxo-piperazin-2-yl]-methyl ester
CID 5278521
Methanesulfonic acid (2-fluoro-phenyl)-[6-isobutyl-1-(4-methoxy-benzyl)-4-methoxymethoxy-3,5-dioxo-piperazin-2-yl]-methyl ester
CID 5278522
Methanesulfonic acid [6-benzyl-1-(4-methoxy-benzyl)-4-methoxymethoxy-3,5-dioxo-piperazin-2-yl]-(4-fluoro-phenyl)-methyl ester
CID 5278525
3-Benzyl-5-(4-fluoro-benzylidene)-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione
CID 5278534
(3S,5S)-4-benzyl-3-[(R)-(2-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione
CID 70681844
(3S,5S)-4-benzyl-3-[(R)-hydroxy-(4-methoxyphenyl)methyl]-1-(methoxymethoxy)-5-(2-methylpropyl)piperazine-2,6-dione
CID 70683948
(3S,5S)-3,4-dibenzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)piperazine-2,6-dione
CID 70686071

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-benzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione?
The IUPAC name of (3S,5S)-3-benzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione (CID 5278514) is (3S,5S)-3-benzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione.
What is the SMILES notation for (3S,5S)-3-benzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione?
The canonical SMILES for (3S,5S)-3-benzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione is COCON1C(=O)[C@H]([C@H](O)c2ccc(F)cc2)N(Cc2ccc(OC)cc2)[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of (3S,5S)-3-benzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione?
The InChIKey is LCSTYFCMAMKKNK-KKUQBAQOSA-N. The full InChI is InChI=1S/C28H29FN2O6/c1-35-18-37-31-27(33)24(16-19-6-4-3-5-7-19)30(17-20-8-14-23(36-2)15-9-20)25(28(31)34)26(32)21-10-12-22(29)13-11-21/h3-15,24-26,32H,16-18H2,1-2H3/t24-,25-,26+/m0/s1.
What are the key properties of (3S,5S)-3-benzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione?
(3S,5S)-3-benzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione has a molecular weight of 508.55 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-benzyl-5-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione is sourced from PubChem (CID 5278514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).