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

C22H25FN3O3+ — CID 7298601

IUPAC(3S)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H]([NH+]3CCC(Nc4ccc(F)cc4)CC3)C2=O)cc1
InChIInChI=1S/C22H24FN3O3/c1-29-19-8-6-18(7-9-19)26-21(27)14-20(22(26)28)25-12-10-17(11-13-25)24-16-4-2-15(23)3-5-16/h2-9,17,20,24H,10-14H2,1H3/p+1/t20-/m0/s1
InChIKeyQUYPBQCVCNEKBP-FQEVSTJZSA-O
MW398.46 g/mol
LogP1.63
Rot. Bonds5

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

(3S)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 7298601) has the molecular formula C22H25FN3O3+ and a molecular weight of 398.46 g/mol. Its IUPAC name is (3S)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
PubChem CID7298601
Molecular FormulaC22H25FN3O3+
Molecular Weight398.46 g/mol
Exact Mass398.19
IUPAC Name(3S)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H]([NH+]3CCC(Nc4ccc(F)cc4)CC3)C2=O)cc1
InChIInChI=1S/C22H24FN3O3/c1-29-19-8-6-18(7-9-19)26-21(27)14-20(22(26)28)25-12-10-17(11-13-25)24-16-4-2-15(23)3-5-16/h2-9,17,20,24H,10-14H2,1H3/p+1/t20-/m0/s1
InChIKeyQUYPBQCVCNEKBP-FQEVSTJZSA-O
XLogP1.63
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[4-(4-ethoxyanilino)piperidin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 7327543
(3R)-1-(4-chlorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7298611
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 6968409
(3R)-1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6920576
(3R)-3-[4-(4-fluoroanilino)piperidin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1258456
(3R)-1-ethyl-3-[4-(4-methoxyanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6978418
methyl 1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6947298
1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxamide
CID 6920858
(3R)-1-(4-fluorophenyl)-3-[4-[2-(4-methoxyphenyl)ethyl]piperazine-1,4-diium-1-yl]pyrrolidine-2,5-dione
CID 7348439
(3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937602
(3R)-1-(4-methoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6966583
(3S)-1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 6960556

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione (CID 7298601) is (3S)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@H]([NH+]3CCC(Nc4ccc(F)cc4)CC3)C2=O)cc1.
What is the InChIKey of (3S)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is QUYPBQCVCNEKBP-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H24FN3O3/c1-29-19-8-6-18(7-9-19)26-21(27)14-20(22(26)28)25-12-10-17(11-13-25)24-16-4-2-15(23)3-5-16/h2-9,17,20,24H,10-14H2,1H3/p+1/t20-/m0/s1.
What are the key properties of (3S)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione?
(3S)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 398.46 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7298601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).