(5S)-5-[(4-fluorophenyl)methyl]-5-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-3-[(3S)-oxolan-3-yl]imidazolidine-2,4-dione

C28H32FN3O4 — CID 26277788

About (5S)-5-[(4-fluorophenyl)methyl]-5-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-3-[(3S)-oxolan-3-yl]imidazolidine-2,4-dione

(5S)-5-[(4-fluorophenyl)methyl]-5-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-3-[(3S)-oxolan-3-yl]imidazolidine-2,4-dione (PubChem CID 26277788) has the molecular formula C28H32FN3O4 and a molecular weight of 493.58 g/mol. Its IUPAC name is (5S)-5-[(4-fluorophenyl)methyl]-5-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-3-[(3S)-oxolan-3-yl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[(4-fluorophenyl)methyl]-5-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-3-[(3S)-oxolan-3-yl]imidazolidine-2,4-dione
• PubChem CID: 26277788
• Molecular Formula: C28H32FN3O4
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.24
• IUPAC Name: (5S)-5-[(4-fluorophenyl)methyl]-5-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-3-[(3S)-oxolan-3-yl]imidazolidine-2,4-dione
• SMILES: Cc1cccc(CC(=O)N2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N([C@H]4CCOC4)C3=O)CC2)c1
• InChI: InChI=1S/C28H32FN3O4/c1-19-3-2-4-21(15-19)16-25(33)31-12-9-22(10-13-31)28(17-20-5-7-23(29)8-6-20)26(34)32(27(35)30-28)24-11-14-36-18-24/h2-8,15,22,24H,9-14,16-18H2,1H3,(H,30,35)/t24-,28-/m0/s1
• InChIKey: CFMNBJUYBBACQW-CUBQBAPOSA-N
• XLogP: 3.24
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-fluorophenyl)methyl]-5-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-3-[(3S)-oxolan-3-yl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-[(4-fluorophenyl)methyl]-5-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-3-[(3S)-oxolan-3-yl]imidazolidine-2,4-dione (CID 26277788) is (5S)-5-[(4-fluorophenyl)methyl]-5-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-3-[(3S)-oxolan-3-yl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-[(4-fluorophenyl)methyl]-5-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-3-[(3S)-oxolan-3-yl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-[(4-fluorophenyl)methyl]-5-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-3-[(3S)-oxolan-3-yl]imidazolidine-2,4-dione is Cc1cccc(CC(=O)N2CCC([C@]3(Cc4ccc(F)cc4)NC(=O)N([C@H]4CCOC4)C3=O)CC2)c1.

What is the InChIKey of (5S)-5-[(4-fluorophenyl)methyl]-5-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-3-[(3S)-oxolan-3-yl]imidazolidine-2,4-dione?

The InChIKey is CFMNBJUYBBACQW-CUBQBAPOSA-N. The full InChI is InChI=1S/C28H32FN3O4/c1-19-3-2-4-21(15-19)16-25(33)31-12-9-22(10-13-31)28(17-20-5-7-23(29)8-6-20)26(34)32(27(35)30-28)24-11-14-36-18-24/h2-8,15,22,24H,9-14,16-18H2,1H3,(H,30,35)/t24-,28-/m0/s1.

What are the key properties of (5S)-5-[(4-fluorophenyl)methyl]-5-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-3-[(3S)-oxolan-3-yl]imidazolidine-2,4-dione?

(5S)-5-[(4-fluorophenyl)methyl]-5-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-3-[(3S)-oxolan-3-yl]imidazolidine-2,4-dione has a molecular weight of 493.58 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(4-fluorophenyl)methyl]-5-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-3-[(3S)-oxolan-3-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 26277788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).