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

C25H31FN2O6 — CID 5278509

IUPAC(3S,5S)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione
SMILESCOCON1C(=O)[C@H]([C@H](O)c2ccc(F)cc2)N(Cc2ccc(OC)cc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C25H31FN2O6/c1-16(2)13-21-24(30)28(34-15-32-3)25(31)22(23(29)18-7-9-19(26)10-8-18)27(21)14-17-5-11-20(33-4)12-6-17/h5-12,16,21-23,29H,13-15H2,1-4H3/t21-,22-,23+/m0/s1
InChIKeyOCHMYFRPZCUVJK-RJGXRXQPSA-N
MW474.53 g/mol
LogP3.06
Rot. Bonds10

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

(3S,5S)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione (PubChem CID 5278509) has the molecular formula C25H31FN2O6 and a molecular weight of 474.53 g/mol. Its IUPAC name is (3S,5S)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione.

Molecular Properties

Compound Name(3S,5S)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione
PubChem CID5278509
Molecular FormulaC25H31FN2O6
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Name(3S,5S)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione
SMILESCOCON1C(=O)[C@H]([C@H](O)c2ccc(F)cc2)N(Cc2ccc(OC)cc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C25H31FN2O6/c1-16(2)13-21-24(30)28(34-15-32-3)25(31)22(23(29)18-7-9-19(26)10-8-18)27(21)14-17-5-11-20(33-4)12-6-17/h5-12,16,21-23,29H,13-15H2,1-4H3/t21-,22-,23+/m0/s1
InChIKeyOCHMYFRPZCUVJK-RJGXRXQPSA-N
XLogP3.06
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.06
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-[(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
3-Benzyl-5-[(4-fluoro-phenyl)-hydroxy-methyl]-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione
CID 5278514
(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-(4-Fluoro-benzylidene)-5-isobutyl-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione
CID 5278529
3-(3-Fluoro-benzylidene)-5-isobutyl-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione
CID 5278530
3-(2-Fluoro-benzylidene)-5-isobutyl-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione
CID 5278531
3-Benzyl-5-(4-fluoro-benzylidene)-4-(4-methoxy-benzyl)-1-methoxymethoxy-piperazine-2,6-dione
CID 5278534

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione?
The IUPAC name of (3S,5S)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione (CID 5278509) is (3S,5S)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione.
What is the SMILES notation for (3S,5S)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione?
The canonical SMILES for (3S,5S)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione is COCON1C(=O)[C@H]([C@H](O)c2ccc(F)cc2)N(Cc2ccc(OC)cc2)[C@@H](CC(C)C)C1=O.
What is the InChIKey of (3S,5S)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione?
The InChIKey is OCHMYFRPZCUVJK-RJGXRXQPSA-N. The full InChI is InChI=1S/C25H31FN2O6/c1-16(2)13-21-24(30)28(34-15-32-3)25(31)22(23(29)18-7-9-19(26)10-8-18)27(21)14-17-5-11-20(33-4)12-6-17/h5-12,16,21-23,29H,13-15H2,1-4H3/t21-,22-,23+/m0/s1.
What are the key properties of (3S,5S)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione?
(3S,5S)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione has a molecular weight of 474.53 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[(R)-(4-fluorophenyl)-hydroxymethyl]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione is sourced from PubChem (CID 5278509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).