(5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C25H27FN2O6S — CID 41010762

IUPAC(5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccccc1F
InChIInChI=1S/C25H27FN2O6S/c1-34-16-15-28-22(19-7-3-4-8-20(19)26)21(24(30)25(28)31)23(29)17-9-11-18(12-10-17)35(32,33)27-13-5-2-6-14-27/h3-4,7-12,22,29H,2,5-6,13-16H2,1H3/t22-/m1/s1
InChIKeyDVFXLXDEQSCMIY-JOCHJYFZSA-N
MW502.56 g/mol
LogP3.07
Rot. Bonds7

About (5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 41010762) has the molecular formula C25H27FN2O6S and a molecular weight of 502.56 g/mol. Its IUPAC name is (5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID41010762
Molecular FormulaC25H27FN2O6S
Molecular Weight502.56 g/mol
Exact Mass502.16
IUPAC Name(5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccccc1F
InChIInChI=1S/C25H27FN2O6S/c1-34-16-15-28-22(19-7-3-4-8-20(19)26)21(24(30)25(28)31)23(29)17-9-11-18(12-10-17)35(32,33)27-13-5-2-6-14-27/h3-4,7-12,22,29H,2,5-6,13-16H2,1H3/t22-/m1/s1
InChIKeyDVFXLXDEQSCMIY-JOCHJYFZSA-N
XLogP3.07
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

(5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 41034869
(4Z)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6222669
5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 569387
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108644401
(4E,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98326159
(5R)-5-(2-fluorophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 7392672
(5R)-5-(4-hydroxyphenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 40969515
(4E,5S)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98327255
(5S)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 41069967
(4E,5R)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98327253
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-morpholin-4-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 41060186
(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98380657

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 41010762) is (5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)C(=C(O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccccc1F.
What is the InChIKey of (5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is DVFXLXDEQSCMIY-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27FN2O6S/c1-34-16-15-28-22(19-7-3-4-8-20(19)26)21(24(30)25(28)31)23(29)17-9-11-18(12-10-17)35(32,33)27-13-5-2-6-14-27/h3-4,7-12,22,29H,2,5-6,13-16H2,1H3/t22-/m1/s1.
What are the key properties of (5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 502.56 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-fluorophenyl)-4-[hydroxy-(4-piperidin-1-ylsulfonylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41010762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).