3-(4-benzylpiperazine-1,4-diium-1-yl)propyl-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium

C24H32FN4O2+3 — CID 7291800

IUPAC3-(4-benzylpiperazine-1,4-diium-1-yl)propyl-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
SMILESO=C1C[C@@H]([NH2+]CCC[NH+]2CC[NH+](Cc3ccccc3)CC2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C24H29FN4O2/c25-20-7-9-21(10-8-20)29-23(30)17-22(24(29)31)26-11-4-12-27-13-15-28(16-14-27)18-19-5-2-1-3-6-19/h1-3,5-10,22,26H,4,11-18H2/p+3/t22-/m1/s1
InChIKeyWBVZISLTLRUMSO-JOCHJYFZSA-Q
MW427.54 g/mol
LogP-1.61
Rot. Bonds8

About 3-(4-benzylpiperazine-1,4-diium-1-yl)propyl-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium

3-(4-benzylpiperazine-1,4-diium-1-yl)propyl-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium (PubChem CID 7291800) has the molecular formula C24H32FN4O2+3 and a molecular weight of 427.54 g/mol. Its IUPAC name is 3-(4-benzylpiperazine-1,4-diium-1-yl)propyl-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium.

Molecular Properties

Compound Name3-(4-benzylpiperazine-1,4-diium-1-yl)propyl-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
PubChem CID7291800
Molecular FormulaC24H32FN4O2+3
Molecular Weight427.54 g/mol
Exact Mass427.25
IUPAC Name3-(4-benzylpiperazine-1,4-diium-1-yl)propyl-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
SMILESO=C1C[C@@H]([NH2+]CCC[NH+]2CC[NH+](Cc3ccccc3)CC2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C24H29FN4O2/c25-20-7-9-21(10-8-20)29-23(30)17-22(24(29)31)26-11-4-12-27-13-15-28(16-14-27)18-19-5-2-1-3-6-19/h1-3,5-10,22,26H,4,11-18H2/p+3/t22-/m1/s1
InChIKeyWBVZISLTLRUMSO-JOCHJYFZSA-Q
XLogP-1.61
TPSA62.87 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 5-1.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]azanium
CID 7203847
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]azanium
CID 7357575
[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]azanium
CID 7357572
[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 4187294
2-(4-chlorophenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4246990
[(3S)-1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 2273222
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 6944402
[(3S)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 7453507
2-(3,4-dimethoxyphenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4660391
[(3R)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-phenylethyl)azanium
CID 6959898
2-(4-chlorophenyl)ethyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)azanium
CID 4993829
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]azanium
CID 7380591

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazine-1,4-diium-1-yl)propyl-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The IUPAC name of 3-(4-benzylpiperazine-1,4-diium-1-yl)propyl-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium (CID 7291800) is 3-(4-benzylpiperazine-1,4-diium-1-yl)propyl-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium.
What is the SMILES notation for 3-(4-benzylpiperazine-1,4-diium-1-yl)propyl-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The canonical SMILES for 3-(4-benzylpiperazine-1,4-diium-1-yl)propyl-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium is O=C1C[C@@H]([NH2+]CCC[NH+]2CC[NH+](Cc3ccccc3)CC2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 3-(4-benzylpiperazine-1,4-diium-1-yl)propyl-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The InChIKey is WBVZISLTLRUMSO-JOCHJYFZSA-Q. The full InChI is InChI=1S/C24H29FN4O2/c25-20-7-9-21(10-8-20)29-23(30)17-22(24(29)31)26-11-4-12-27-13-15-28(16-14-27)18-19-5-2-1-3-6-19/h1-3,5-10,22,26H,4,11-18H2/p+3/t22-/m1/s1.
What are the key properties of 3-(4-benzylpiperazine-1,4-diium-1-yl)propyl-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
3-(4-benzylpiperazine-1,4-diium-1-yl)propyl-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium has a molecular weight of 427.54 g/mol, XLogP of -1.61, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazine-1,4-diium-1-yl)propyl-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium is sourced from PubChem (CID 7291800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).