4-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)-2,4-dioxobutanoyl]piperazin-1-yl]butane-1,2,4-trione

C24H20F2N2O6 — CID 44577621

IUPAC4-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)-2,4-dioxobutanoyl]piperazin-1-yl]butane-1,2,4-trione
SMILESO=C(CC(=O)c1ccc(F)cc1)C(=O)N1CCN(C(=O)C(=O)CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H20F2N2O6/c25-17-5-1-15(2-6-17)19(29)13-21(31)23(33)27-9-11-28(12-10-27)24(34)22(32)14-20(30)16-3-7-18(26)8-4-16/h1-8H,9-14H2
InChIKeyACCXUGABUJLJTD-UHFFFAOYSA-N
MW470.43 g/mol
LogP1.62
Rot. Bonds8

About 4-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)-2,4-dioxobutanoyl]piperazin-1-yl]butane-1,2,4-trione

4-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)-2,4-dioxobutanoyl]piperazin-1-yl]butane-1,2,4-trione (PubChem CID 44577621) has the molecular formula C24H20F2N2O6 and a molecular weight of 470.43 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)-2,4-dioxobutanoyl]piperazin-1-yl]butane-1,2,4-trione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)-2,4-dioxobutanoyl]piperazin-1-yl]butane-1,2,4-trione
PubChem CID44577621
Molecular FormulaC24H20F2N2O6
Molecular Weight470.43 g/mol
Exact Mass470.13
IUPAC Name4-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)-2,4-dioxobutanoyl]piperazin-1-yl]butane-1,2,4-trione
SMILESO=C(CC(=O)c1ccc(F)cc1)C(=O)N1CCN(C(=O)C(=O)CC(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H20F2N2O6/c25-17-5-1-15(2-6-17)19(29)13-21(31)23(33)27-9-11-28(12-10-27)24(34)22(32)14-20(30)16-3-7-18(26)8-4-16/h1-8H,9-14H2
InChIKeyACCXUGABUJLJTD-UHFFFAOYSA-N
XLogP1.62
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-N-[1-[4-(4-fluorophenyl)-2,4-dioxobutanoyl]piperidin-4-yl]-2,4-dioxobutanamide
CID 44577620
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 110358942
4-fluoro-1-(4-fluorophenyl)butane-1,3-dione
CID 15552603
1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione
CID 131954889
1-(4-fluorophenyl)-2-pyrrolidin-1-ylethanone;hydrochloride
CID 13302047
4-[2-(4-fluorophenyl)-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110358984
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-phenylethanone
CID 110366210
1-(4-fluorophenyl)-2-hydroxysulfanylethanone
CID 142999162
1-(4-fluorophenyl)-2-piperazin-1-ylethanone
CID 16769083
1-(4-fluorophenyl)-2-morpholin-4-ylethane-1,2-dione
CID 82116829
4-(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-oxobutanamide
CID 110615202
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)-2,4-dioxobutanoyl]piperazin-1-yl]butane-1,2,4-trione?
The IUPAC name of 4-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)-2,4-dioxobutanoyl]piperazin-1-yl]butane-1,2,4-trione (CID 44577621) is 4-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)-2,4-dioxobutanoyl]piperazin-1-yl]butane-1,2,4-trione.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)-2,4-dioxobutanoyl]piperazin-1-yl]butane-1,2,4-trione?
The canonical SMILES for 4-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)-2,4-dioxobutanoyl]piperazin-1-yl]butane-1,2,4-trione is O=C(CC(=O)c1ccc(F)cc1)C(=O)N1CCN(C(=O)C(=O)CC(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)-2,4-dioxobutanoyl]piperazin-1-yl]butane-1,2,4-trione?
The InChIKey is ACCXUGABUJLJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O6/c25-17-5-1-15(2-6-17)19(29)13-21(31)23(33)27-9-11-28(12-10-27)24(34)22(32)14-20(30)16-3-7-18(26)8-4-16/h1-8H,9-14H2.
What are the key properties of 4-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)-2,4-dioxobutanoyl]piperazin-1-yl]butane-1,2,4-trione?
4-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)-2,4-dioxobutanoyl]piperazin-1-yl]butane-1,2,4-trione has a molecular weight of 470.43 g/mol, XLogP of 1.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-[4-[4-(4-fluorophenyl)-2,4-dioxobutanoyl]piperazin-1-yl]butane-1,2,4-trione is sourced from PubChem (CID 44577621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).