(3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(3S)-3-propanoylpiperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

C26H28FN3O4 — CID 42432454

About (3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(3S)-3-propanoylpiperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

(3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(3S)-3-propanoylpiperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione (PubChem CID 42432454) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is (3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(3S)-3-propanoylpiperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(3S)-3-propanoylpiperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• PubChem CID: 42432454
• Molecular Formula: C26H28FN3O4
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.21
• IUPAC Name: (3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(3S)-3-propanoylpiperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
• SMILES: CCC(=O)[C@H]1CCCN(C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(Cc3cccnc3)C2=O)C1
• InChI: InChI=1S/C26H28FN3O4/c1-2-22(31)19-7-5-11-29(17-19)23(32)13-26(20-8-3-9-21(27)12-20)14-24(33)30(25(26)34)16-18-6-4-10-28-15-18/h3-4,6,8-10,12,15,19H,2,5,7,11,13-14,16-17H2,1H3/t19-,26-/m0/s1
• InChIKey: ONKIOEUTSKMXNE-SIBVEZHUSA-N
• XLogP: 3.03
• TPSA: 87.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(3S)-3-propanoylpiperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?

The IUPAC name of (3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(3S)-3-propanoylpiperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione (CID 42432454) is (3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(3S)-3-propanoylpiperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione.

What is the SMILES notation for (3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(3S)-3-propanoylpiperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?

The canonical SMILES for (3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(3S)-3-propanoylpiperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione is CCC(=O)[C@H]1CCCN(C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(Cc3cccnc3)C2=O)C1.

What is the InChIKey of (3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(3S)-3-propanoylpiperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?

The InChIKey is ONKIOEUTSKMXNE-SIBVEZHUSA-N. The full InChI is InChI=1S/C26H28FN3O4/c1-2-22(31)19-7-5-11-29(17-19)23(32)13-26(20-8-3-9-21(27)12-20)14-24(33)30(25(26)34)16-18-6-4-10-28-15-18/h3-4,6,8-10,12,15,19H,2,5,7,11,13-14,16-17H2,1H3/t19-,26-/m0/s1.

What are the key properties of (3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(3S)-3-propanoylpiperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?

(3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(3S)-3-propanoylpiperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione has a molecular weight of 465.53 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-fluorophenyl)-3-[2-oxo-2-[(3S)-3-propanoylpiperidin-1-yl]ethyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 42432454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).