(3R)-1-(4-chlorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione

C21H22ClFN3O2+ — CID 7298611

IUPAC(3R)-1-(4-chlorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCC(Nc3ccc(F)cc3)CC2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClFN3O2/c22-14-1-7-18(8-2-14)26-20(27)13-19(21(26)28)25-11-9-17(10-12-25)24-16-5-3-15(23)4-6-16/h1-8,17,19,24H,9-13H2/p+1/t19-/m1/s1
InChIKeyRONKPWXRKIXARG-LJQANCHMSA-O
MW402.88 g/mol
LogP2.27
Rot. Bonds4

About (3R)-1-(4-chlorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione

(3R)-1-(4-chlorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione (PubChem CID 7298611) has the molecular formula C21H22ClFN3O2+ and a molecular weight of 402.88 g/mol. Its IUPAC name is (3R)-1-(4-chlorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(4-chlorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
PubChem CID7298611
Molecular FormulaC21H22ClFN3O2+
Molecular Weight402.88 g/mol
Exact Mass402.14
IUPAC Name(3R)-1-(4-chlorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
SMILESO=C1C[C@@H]([NH+]2CCC(Nc3ccc(F)cc3)CC2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H21ClFN3O2/c22-14-1-7-18(8-2-14)26-20(27)13-19(21(26)28)25-11-9-17(10-12-25)24-16-5-3-15(23)4-6-16/h1-8,17,19,24H,9-13H2/p+1/t19-/m1/s1
InChIKeyRONKPWXRKIXARG-LJQANCHMSA-O
XLogP2.27
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 7298601
(3S)-3-[4-(4-ethoxyanilino)piperidin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 7327543
(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
(3R)-1-(4-chlorophenyl)-3-morpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6925308
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556
(3S)-1-(4-chlorophenyl)-3-(4-cyclohexylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 6979642
methyl 1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6947298
1-(4-chlorophenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 4200118
(3S)-1-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6965108
(3S)-1-(4-chlorophenyl)-3-[4-[2-(3-fluorophenyl)ethyl]piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7353574
(3R)-1-(4-chlorophenyl)-3-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7465030

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-chlorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(4-chlorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione (CID 7298611) is (3R)-1-(4-chlorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(4-chlorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(4-chlorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione is O=C1C[C@@H]([NH+]2CCC(Nc3ccc(F)cc3)CC2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of (3R)-1-(4-chlorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
The InChIKey is RONKPWXRKIXARG-LJQANCHMSA-O. The full InChI is InChI=1S/C21H21ClFN3O2/c22-14-1-7-18(8-2-14)26-20(27)13-19(21(26)28)25-11-9-17(10-12-25)24-16-5-3-15(23)4-6-16/h1-8,17,19,24H,9-13H2/p+1/t19-/m1/s1.
What are the key properties of (3R)-1-(4-chlorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione?
(3R)-1-(4-chlorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione has a molecular weight of 402.88 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-chlorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 7298611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).