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

C28H27FN2O5 — CID 5278534

IUPAC(3S,5Z)-3-benzyl-5-[(4-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione
SMILESCOCON1C(=O)/C(=C/c2ccc(F)cc2)N(Cc2ccc(OC)cc2)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C28H27FN2O5/c1-34-19-36-31-27(32)25(16-20-6-4-3-5-7-20)30(18-22-10-14-24(35-2)15-11-22)26(28(31)33)17-21-8-12-23(29)13-9-21/h3-15,17,25H,16,18-19H2,1-2H3/b26-17-/t25-/m0/s1
InChIKeyQFTPLYHAALVCDM-BPTDDQHESA-N
MW490.53 g/mol
LogP4.19
Rot. Bonds9

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

(3S,5Z)-3-benzyl-5-[(4-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione (PubChem CID 5278534) has the molecular formula C28H27FN2O5 and a molecular weight of 490.53 g/mol. Its IUPAC name is (3S,5Z)-3-benzyl-5-[(4-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione.

Molecular Properties

Compound Name(3S,5Z)-3-benzyl-5-[(4-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione
PubChem CID5278534
Molecular FormulaC28H27FN2O5
Molecular Weight490.53 g/mol
Exact Mass490.19
IUPAC Name(3S,5Z)-3-benzyl-5-[(4-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione
SMILESCOCON1C(=O)/C(=C/c2ccc(F)cc2)N(Cc2ccc(OC)cc2)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C28H27FN2O5/c1-34-19-36-31-27(32)25(16-20-6-4-3-5-7-20)30(18-22-10-14-24(35-2)15-11-22)26(28(31)33)17-21-8-12-23(29)13-9-21/h3-15,17,25H,16,18-19H2,1-2H3/b26-17-/t25-/m0/s1
InChIKeyQFTPLYHAALVCDM-BPTDDQHESA-N
XLogP4.19
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.19
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
(6Z)-1-benzoyl-4-(4-fluorobenzyl)-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one
CID 16746512
(6S)-6-benzyl-4-[4-(difluoromethoxy)benzoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 122600840
[(3R,5R)-4-(2-fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 156010308
4-Cyclohexyl-3-(4-methoxyphenyl)-1-(2-phenylethyl)piperazine-2,5-dione
CID 4248091
1,4-Dicyclohexyl-3-(4-methoxyphenyl)piperazine-2,5-dione
CID 4668489
N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 16288179
(2R,6Z)-2-benzyl-4-[(4-fluorophenyl)methyl]-1-heptanoyl-5-(4-methoxyphenyl)-5,8-dihydro-2H-1,4-diazocin-3-one
CID 16746486
(2S,5R,6Z)-4-[(4-fluorophenyl)methyl]-5-(4-methoxyphenyl)-2-methyl-1-(4-methylbenzoyl)-5,8-dihydro-2H-1,4-diazocin-3-one
CID 24747431
4-(4-Methoxybenzoyl)-1-[(4-methylphenyl)methyl]-6-(2-phenylethyl)piperazin-2-one
CID 45267215
(6S)-1,6-dibenzyl-4-(4-ethoxybenzoyl)piperazin-2-one
CID 122600544
[4-(2-Fluoro-4-methoxybenzoyl)-3,5-dimethylpiperazin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 86807736

Frequently Asked Questions

What is the IUPAC name of (3S,5Z)-3-benzyl-5-[(4-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione?
The IUPAC name of (3S,5Z)-3-benzyl-5-[(4-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione (CID 5278534) is (3S,5Z)-3-benzyl-5-[(4-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione.
What is the SMILES notation for (3S,5Z)-3-benzyl-5-[(4-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione?
The canonical SMILES for (3S,5Z)-3-benzyl-5-[(4-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione is COCON1C(=O)/C(=C/c2ccc(F)cc2)N(Cc2ccc(OC)cc2)[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of (3S,5Z)-3-benzyl-5-[(4-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione?
The InChIKey is QFTPLYHAALVCDM-BPTDDQHESA-N. The full InChI is InChI=1S/C28H27FN2O5/c1-34-19-36-31-27(32)25(16-20-6-4-3-5-7-20)30(18-22-10-14-24(35-2)15-11-22)26(28(31)33)17-21-8-12-23(29)13-9-21/h3-15,17,25H,16,18-19H2,1-2H3/b26-17-/t25-/m0/s1.
What are the key properties of (3S,5Z)-3-benzyl-5-[(4-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione?
(3S,5Z)-3-benzyl-5-[(4-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione has a molecular weight of 490.53 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5Z)-3-benzyl-5-[(4-fluorophenyl)methylidene]-1-(methoxymethoxy)-4-[(4-methoxyphenyl)methyl]piperazine-2,6-dione is sourced from PubChem (CID 5278534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).