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

C23H27FN3O3+ — CID 7327543

IUPAC(3S)-3-[4-(4-ethoxyanilino)piperidin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(NC2CC[NH+]([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1
InChIInChI=1S/C23H26FN3O3/c1-2-30-20-9-5-17(6-10-20)25-18-11-13-26(14-12-18)21-15-22(28)27(23(21)29)19-7-3-16(24)4-8-19/h3-10,18,21,25H,2,11-15H2,1H3/p+1/t21-/m0/s1
InChIKeyLTAVZZWYYZPJAC-NRFANRHFSA-O
MW412.49 g/mol
LogP2.02
Rot. Bonds6

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

(3S)-3-[4-(4-ethoxyanilino)piperidin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione (PubChem CID 7327543) has the molecular formula C23H27FN3O3+ and a molecular weight of 412.49 g/mol. Its IUPAC name is (3S)-3-[4-(4-ethoxyanilino)piperidin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[4-(4-ethoxyanilino)piperidin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
PubChem CID7327543
Molecular FormulaC23H27FN3O3+
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name(3S)-3-[4-(4-ethoxyanilino)piperidin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(NC2CC[NH+]([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1
InChIInChI=1S/C23H26FN3O3/c1-2-30-20-9-5-17(6-10-20)25-18-11-13-26(14-12-18)21-15-22(28)27(23(21)29)19-7-3-16(24)4-8-19/h3-10,18,21,25H,2,11-15H2,1H3/p+1/t21-/m0/s1
InChIKeyLTAVZZWYYZPJAC-NRFANRHFSA-O
XLogP2.02
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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
(3R)-1-(4-chlorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7298611
(3S)-1-(4-ethoxyphenyl)-3-(4-methylpiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937331
(3R)-1-(4-ethoxyphenyl)-3-piperidin-1-ium-1-ylpyrrolidine-2,5-dione
CID 7448649
(3R)-3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7448646
(3R)-1-(4-ethoxyphenyl)-3-thiomorpholin-4-ium-4-ylpyrrolidine-2,5-dione
CID 6923599
ethyl 1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6967905
(3S)-1-(4-ethoxyphenyl)-3-(4-phenylpiperazin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7447770
(3R)-3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 7309131
methyl 1-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperidin-1-ium-4-carboxylate
CID 6947298
(3S)-1-(4-fluorophenyl)-3-(4-hydroxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 6937602
(3R)-1-(4-ethoxyphenyl)-3-[4-(2-morpholin-4-ium-4-ylethyl)piperidin-1-ium-1-yl]pyrrolidine-2,5-dione
CID 7335650

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-ethoxyanilino)piperidin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[4-(4-ethoxyanilino)piperidin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione (CID 7327543) is (3S)-3-[4-(4-ethoxyanilino)piperidin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[4-(4-ethoxyanilino)piperidin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[4-(4-ethoxyanilino)piperidin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione is CCOc1ccc(NC2CC[NH+]([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1.
What is the InChIKey of (3S)-3-[4-(4-ethoxyanilino)piperidin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The InChIKey is LTAVZZWYYZPJAC-NRFANRHFSA-O. The full InChI is InChI=1S/C23H26FN3O3/c1-2-30-20-9-5-17(6-10-20)25-18-11-13-26(14-12-18)21-15-22(28)27(23(21)29)19-7-3-16(24)4-8-19/h3-10,18,21,25H,2,11-15H2,1H3/p+1/t21-/m0/s1.
What are the key properties of (3S)-3-[4-(4-ethoxyanilino)piperidin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
(3S)-3-[4-(4-ethoxyanilino)piperidin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione has a molecular weight of 412.49 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-ethoxyanilino)piperidin-1-ium-1-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 7327543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).