(3S)-1-(4-chlorophenyl)-3-[4-[2-(3-fluorophenyl)ethyl]piperidin-1-ium-1-yl]pyrrolidine-2,5-dione

C23H25ClFN2O2+ — CID 7353574

IUPAC(3S)-1-(4-chlorophenyl)-3-[4-[2-(3-fluorophenyl)ethyl]piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCC(CCc3cccc(F)c3)CC2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClFN2O2/c24-18-6-8-20(9-7-18)27-22(28)15-21(23(27)29)26-12-10-16(11-13-26)4-5-17-2-1-3-19(25)14-17/h1-3,6-9,14,16,21H,4-5,10-13,15H2/p+1/t21-/m0/s1
InChIKeyKEAWYIHNWRQLBH-NRFANRHFSA-O
MW415.92 g/mol
LogP3.04
Rot. Bonds5

About (3S)-1-(4-chlorophenyl)-3-[4-[2-(3-fluorophenyl)ethyl]piperidin-1-ium-1-yl]pyrrolidine-2,5-dione

(3S)-1-(4-chlorophenyl)-3-[4-[2-(3-fluorophenyl)ethyl]piperidin-1-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 7353574) has the molecular formula C23H25ClFN2O2+ and a molecular weight of 415.92 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)-3-[4-[2-(3-fluorophenyl)ethyl]piperidin-1-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)-3-[4-[2-(3-fluorophenyl)ethyl]piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID7353574
Molecular FormulaC23H25ClFN2O2+
Molecular Weight415.92 g/mol
Exact Mass415.16
IUPAC Name(3S)-1-(4-chlorophenyl)-3-[4-[2-(3-fluorophenyl)ethyl]piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@H]([NH+]2CCC(CCc3cccc(F)c3)CC2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H24ClFN2O2/c24-18-6-8-20(9-7-18)27-22(28)15-21(23(27)29)26-12-10-16(11-13-26)4-5-17-2-1-3-19(25)14-17/h1-3,6-9,14,16,21H,4-5,10-13,15H2/p+1/t21-/m0/s1
InChIKeyKEAWYIHNWRQLBH-NRFANRHFSA-O
XLogP3.04
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(4-benzylpiperidin-1-ium-1-yl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 6982477
(3R)-3-(4-benzylpiperidin-1-ium-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 6920872
1-(4-chlorophenyl)-3-[4-[2-(3,5-difluorophenyl)ethyl]piperidin-1-yl]pyrrolidine-2,5-dione
CID 5306089
(3R)-1-(4-chlorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7298611
(3R)-1-(4-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6925308
1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 4200118
(3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 6979642
(3S)-1-(4-chlorophenyl)-3-[4-(2-phenylacetyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7358087
(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6965108
(3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937602
(3S)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 2122868
1-(3-chlorophenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 4743399

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)-3-[4-[2-(3-fluorophenyl)ethyl]piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-chlorophenyl)-3-[4-[2-(3-fluorophenyl)ethyl]piperidin-1-ium-1-yl]pyrrolidine-2,5-dione (CID 7353574) is (3S)-1-(4-chlorophenyl)-3-[4-[2-(3-fluorophenyl)ethyl]piperidin-1-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)-3-[4-[2-(3-fluorophenyl)ethyl]piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-chlorophenyl)-3-[4-[2-(3-fluorophenyl)ethyl]piperidin-1-ium-1-yl]pyrrolidine-2,5-dione is O=C1C[C@H]([NH+]2CCC(CCc3cccc(F)c3)CC2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (3S)-1-(4-chlorophenyl)-3-[4-[2-(3-fluorophenyl)ethyl]piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is KEAWYIHNWRQLBH-NRFANRHFSA-O. The full InChI is InChI=1S/C23H24ClFN2O2/c24-18-6-8-20(9-7-18)27-22(28)15-21(23(27)29)26-12-10-16(11-13-26)4-5-17-2-1-3-19(25)14-17/h1-3,6-9,14,16,21H,4-5,10-13,15H2/p+1/t21-/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)-3-[4-[2-(3-fluorophenyl)ethyl]piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
(3S)-1-(4-chlorophenyl)-3-[4-[2-(3-fluorophenyl)ethyl]piperidin-1-ium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 415.92 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)-3-[4-[2-(3-fluorophenyl)ethyl]piperidin-1-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7353574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).