[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]azanium

C23H27F2N3O2+2 — CID 7357575

IUPAC[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]azanium
SMILESO=C1C[C@H]([NH2+]CC2CC[NH+](Cc3ccc(F)cc3)CC2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C23H25F2N3O2/c24-18-3-1-17(2-4-18)15-27-11-9-16(10-12-27)14-26-21-13-22(29)28(23(21)30)20-7-5-19(25)6-8-20/h1-8,16,21,26H,9-15H2/p+2/t21-/m0/s1
InChIKeySJBAWJOLLCFLJK-NRFANRHFSA-P
MW415.48 g/mol
LogP0.66
Rot. Bonds6

About [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]azanium

[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]azanium (PubChem CID 7357575) has the molecular formula C23H27F2N3O2+2 and a molecular weight of 415.48 g/mol. Its IUPAC name is [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]azanium.

Molecular Properties

Compound Name[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]azanium
PubChem CID7357575
Molecular FormulaC23H27F2N3O2+2
Molecular Weight415.48 g/mol
Exact Mass415.21
IUPAC Name[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]azanium
SMILESO=C1C[C@H]([NH2+]CC2CC[NH+](Cc3ccc(F)cc3)CC2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C23H25F2N3O2/c24-18-3-1-17(2-4-18)15-27-11-9-16(10-12-27)14-26-21-13-22(29)28(23(21)30)20-7-5-19(25)6-8-20/h1-8,16,21,26H,9-15H2/p+2/t21-/m0/s1
InChIKeySJBAWJOLLCFLJK-NRFANRHFSA-P
XLogP0.66
TPSA58.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]azanium
CID 7357572
3-(4-benzylpiperazine-1,4-diium-1-yl)propyl-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7291800
2-(4-chlorophenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4246990
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]azanium
CID 7203847
2-(3,4-dimethoxyphenyl)ethyl-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4660391
2-(cyclohexen-1-yl)ethyl-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 6924486
[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methyl-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7353566
[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methylpiperidin-1-ium-1-yl)ethyl]azanium
CID 7380591
(3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937602
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 6923610
3-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2910200
3-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2868769

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]azanium?
The IUPAC name of [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]azanium (CID 7357575) is [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]azanium.
What is the SMILES notation for [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]azanium?
The canonical SMILES for [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]azanium is O=C1C[C@H]([NH2+]CC2CC[NH+](Cc3ccc(F)cc3)CC2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]azanium?
The InChIKey is SJBAWJOLLCFLJK-NRFANRHFSA-P. The full InChI is InChI=1S/C23H25F2N3O2/c24-18-3-1-17(2-4-18)15-27-11-9-16(10-12-27)14-26-21-13-22(29)28(23(21)30)20-7-5-19(25)6-8-20/h1-8,16,21,26H,9-15H2/p+2/t21-/m0/s1.
What are the key properties of [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]azanium?
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]azanium has a molecular weight of 415.48 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-[[1-[(4-fluorophenyl)methyl]piperidin-1-ium-4-yl]methyl]azanium is sourced from PubChem (CID 7357575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).