1-acetyl-4-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione

C21H19FN2O4 — CID 3667938

IUPAC1-acetyl-4-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione
SMILESCOc1ccc(C=C2C(=O)N(C(C)=O)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H19FN2O4/c1-14(25)23-13-20(26)24(12-16-3-7-17(22)8-4-16)19(21(23)27)11-15-5-9-18(28-2)10-6-15/h3-11H,12-13H2,1-2H3
InChIKeyGCBFMLFMOHHNQS-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.59
Rot. Bonds4

About 1-acetyl-4-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione

1-acetyl-4-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione (PubChem CID 3667938) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is 1-acetyl-4-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name1-acetyl-4-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione
PubChem CID3667938
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Name1-acetyl-4-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione
SMILESCOc1ccc(C=C2C(=O)N(C(C)=O)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C21H19FN2O4/c1-14(25)23-13-20(26)24(12-16-3-7-17(22)8-4-16)19(21(23)27)11-15-5-9-18(28-2)10-6-15/h3-11H,12-13H2,1-2H3
InChIKeyGCBFMLFMOHHNQS-UHFFFAOYSA-N
XLogP2.59
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-[(4-chlorophenyl)methyl]-5-[(4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 2339217
(5E)-5-benzylidene-1-[(4-methoxyphenyl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 134974532
methyl 4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]benzoate
CID 6377358
(5E)-3-[(4-fluorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 750602
5-[(4-methoxyphenyl)methylidene]-3-(2-oxopropyl)imidazolidine-2,4-dione
CID 139624764
(5E)-1-benzyl-5-[(4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 25185443
(3E)-3-[(4-chlorophenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoindol-1-one
CID 71479587
1,4-bis[(4-methoxyphenyl)methyl]-3-methylidenepiperazine-2,5-dione
CID 91314471
(6Z)-6-[(4-methoxy-3-methylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
CID 10090308
(5E)-1-benzyl-5-[(4-methoxyphenyl)methylidene]imidazolidine-2,4-dione;hydrochloride
CID 44581101
N-[4-[(Z)-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoquinolin-4-ylidene]methyl]phenyl]acetamide
CID 2096308
methyl (4E)-4-[(4-ethylphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2176737

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione?
The IUPAC name of 1-acetyl-4-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione (CID 3667938) is 1-acetyl-4-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for 1-acetyl-4-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione?
The canonical SMILES for 1-acetyl-4-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione is COc1ccc(C=C2C(=O)N(C(C)=O)CC(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 1-acetyl-4-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione?
The InChIKey is GCBFMLFMOHHNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4/c1-14(25)23-13-20(26)24(12-16-3-7-17(22)8-4-16)19(21(23)27)11-15-5-9-18(28-2)10-6-15/h3-11H,12-13H2,1-2H3.
What are the key properties of 1-acetyl-4-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione?
1-acetyl-4-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione has a molecular weight of 382.39 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-[(4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 3667938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).