(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione

C22H25FN3O2+ — CID 6981907

IUPAC(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C22H24FN3O2/c23-18-6-8-19(9-7-18)24-12-14-25(15-13-24)20-16-21(27)26(22(20)28)11-10-17-4-2-1-3-5-17/h1-9,20H,10-16H2/p+1/t20-/m0/s1
InChIKeyBMMYEJAJPZXXPN-FQEVSTJZSA-O
MW382.46 g/mol
LogP0.90
Rot. Bonds5

About (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione

(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione (PubChem CID 6981907) has the molecular formula C22H25FN3O2+ and a molecular weight of 382.46 g/mol. Its IUPAC name is (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
PubChem CID6981907
Molecular FormulaC22H25FN3O2+
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1CCc1ccccc1
InChIInChI=1S/C22H24FN3O2/c23-18-6-8-19(9-7-18)24-12-14-25(15-13-24)20-16-21(27)26(22(20)28)11-10-17-4-2-1-3-5-17/h1-9,20H,10-16H2/p+1/t20-/m0/s1
InChIKeyBMMYEJAJPZXXPN-FQEVSTJZSA-O
XLogP0.90
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(2-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7241534
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 4753361
(3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-methylpropyl)pyrrolidine-2,5-dione
CID 7456407
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
(3R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrrolidine-2,5-dione
CID 6978644
(3R)-3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 2417285
3-hydroxy-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 85230706
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 6968409
1-benzyl-3-[4-(4-fluorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2988908
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 6965085
(3S)-1-benzyl-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 6923630
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6965558

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione (CID 6981907) is (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione is O=C1C[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C(=O)N1CCc1ccccc1.
What is the InChIKey of (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
The InChIKey is BMMYEJAJPZXXPN-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H24FN3O2/c23-18-6-8-19(9-7-18)24-12-14-25(15-13-24)20-16-21(27)26(22(20)28)11-10-17-4-2-1-3-5-17/h1-9,20H,10-16H2/p+1/t20-/m0/s1.
What are the key properties of (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione?
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione has a molecular weight of 382.46 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(2-phenylethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 6981907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).