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

C25H29FN2O5 — CID 5278530

IUPAC(3Z,5S)-3-[(3-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione
SMILESCOCON1C(=O)/C(=C/c2cccc(F)c2)N(Cc2ccc(OC)cc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C25H29FN2O5/c1-17(2)12-22-24(29)28(33-16-31-3)25(30)23(14-19-6-5-7-20(26)13-19)27(22)15-18-8-10-21(32-4)11-9-18/h5-11,13-14,17,22H,12,15-16H2,1-4H3/b23-14-/t22-/m0/s1
InChIKeyBULQXIKPTLKQNZ-MQXJPVLKSA-N
MW456.51 g/mol
LogP4.00
Rot. Bonds9

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

(3Z,5S)-3-[(3-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione (PubChem CID 5278530) has the molecular formula C25H29FN2O5 and a molecular weight of 456.51 g/mol. Its IUPAC name is (3Z,5S)-3-[(3-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione.

Molecular Properties

Compound Name(3Z,5S)-3-[(3-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione
PubChem CID5278530
Molecular FormulaC25H29FN2O5
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Name(3Z,5S)-3-[(3-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione
SMILESCOCON1C(=O)/C(=C/c2cccc(F)c2)N(Cc2ccc(OC)cc2)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C25H29FN2O5/c1-17(2)12-22-24(29)28(33-16-31-3)25(30)23(14-19-6-5-7-20(26)13-19)27(22)15-18-8-10-21(32-4)11-9-18/h5-11,13-14,17,22H,12,15-16H2,1-4H3/b23-14-/t22-/m0/s1
InChIKeyBULQXIKPTLKQNZ-MQXJPVLKSA-N
XLogP4.00
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2-fluoranyl-4-methoxy-phenyl)-[(3~{R},5~{R})-4-(2-fluoranyl-4-methoxy-phenyl)carbonyl-3,5-dimethyl-piperazin-1-yl]methanone
CID 99794612
[(3R,5R)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 156010308
N-{(Z)-2-(4-methoxyphenyl)-1-[(4-methyl-1-piperidinyl)carbonyl]ethenyl}benzamide
CID 6504597
(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-pentanoyl-5,8-dihydro-2H-1,4-diazocin-3-one
CID 16746280
(6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-1-(3-methylbutanoyl)-5,8-dihydro-2H-1,4-diazocin-3-one
CID 16746366
[4-(2-Fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 86807736
[(3R,5S)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 99794610
[(3S,5S)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 99794611
[4-(2-Fluoro-4-methoxybenzoyl)-3-methylpiperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 156009663
[(3R,5R)-4-(2,4-difluorobenzoyl)-3,5-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 156020429
(2,4-difluorophenyl)-[(3R,5R)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 156022086
1-Cycloheptyl-3-(4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
CID 5068514

Frequently Asked Questions

What is the IUPAC name of (3Z,5S)-3-[(3-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione?
The IUPAC name of (3Z,5S)-3-[(3-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione (CID 5278530) is (3Z,5S)-3-[(3-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione.
What is the SMILES notation for (3Z,5S)-3-[(3-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione?
The canonical SMILES for (3Z,5S)-3-[(3-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione is COCON1C(=O)/C(=C/c2cccc(F)c2)N(Cc2ccc(OC)cc2)[C@@H](CC(C)C)C1=O.
What is the InChIKey of (3Z,5S)-3-[(3-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione?
The InChIKey is BULQXIKPTLKQNZ-MQXJPVLKSA-N. The full InChI is InChI=1S/C25H29FN2O5/c1-17(2)12-22-24(29)28(33-16-31-3)25(30)23(14-19-6-5-7-20(26)13-19)27(22)15-18-8-10-21(32-4)11-9-18/h5-11,13-14,17,22H,12,15-16H2,1-4H3/b23-14-/t22-/m0/s1.
What are the key properties of (3Z,5S)-3-[(3-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione?
(3Z,5S)-3-[(3-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione has a molecular weight of 456.51 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5S)-3-[(3-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]-5-(2-methylpropyl)piperazine-2,6-dione is sourced from PubChem (CID 5278530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).