(5R)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C26H30FN3O4 — CID 28699171

IUPAC(5R)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCN(C)c1ccc([C@@H]2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1
InChIInChI=1S/C26H30FN3O4/c1-28(2)21-10-6-18(7-11-21)23-22(24(31)19-4-8-20(27)9-5-19)25(32)26(33)30(23)13-3-12-29-14-16-34-17-15-29/h4-11,23,31H,3,12-17H2,1-2H3/t23-/m1/s1
InChIKeyCYUYSWZOTAZEQX-HSZRJFAPSA-N
MW467.54 g/mol
LogP3.04
Rot. Bonds7

About (5R)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

(5R)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 28699171) has the molecular formula C26H30FN3O4 and a molecular weight of 467.54 g/mol. Its IUPAC name is (5R)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID28699171
Molecular FormulaC26H30FN3O4
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Name(5R)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESCN(C)c1ccc([C@@H]2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1
InChIInChI=1S/C26H30FN3O4/c1-28(2)21-10-6-18(7-11-21)23-22(24(31)19-4-8-20(27)9-5-19)25(32)26(33)30(23)13-3-12-29-14-16-34-17-15-29/h4-11,23,31H,3,12-17H2,1-2H3/t23-/m1/s1
InChIKeyCYUYSWZOTAZEQX-HSZRJFAPSA-N
XLogP3.04
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5447507
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 1277981
5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3734352
(4E,5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5436479
methyl 4-[(2S)-3-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 28699025
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28629354
(4E,5R)-5-(4-ethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98350732
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 28799107
(4E,5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98375449
(5S)-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 40984615
(4Z)-5-(4-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6230397
(4E,5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98316072

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 28699171) is (5R)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is CN(C)c1ccc([C@@H]2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1.
What is the InChIKey of (5R)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is CYUYSWZOTAZEQX-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H30FN3O4/c1-28(2)21-10-6-18(7-11-21)23-22(24(31)19-4-8-20(27)9-5-19)25(32)26(33)30(23)13-3-12-29-14-16-34-17-15-29/h4-11,23,31H,3,12-17H2,1-2H3/t23-/m1/s1.
What are the key properties of (5R)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
(5R)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 467.54 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28699171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).