4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-methyl-1-azaspiro[5.8]tetradecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione

C28H38Cl2FN3O3 — CID 167201674

About 4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-methyl-1-azaspiro[5.8]tetradecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione

4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-methyl-1-azaspiro[5.8]tetradecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione (PubChem CID 167201674) has the molecular formula C28H38Cl2FN3O3 and a molecular weight of 554.53 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-methyl-1-azaspiro[5.8]tetradecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione.

Molecular Properties

• Compound Name: 4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-methyl-1-azaspiro[5.8]tetradecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
• PubChem CID: 167201674
• Molecular Formula: C28H38Cl2FN3O3
• Molecular Weight: 554.53 g/mol
• Exact Mass: 553.23
• IUPAC Name: 4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-methyl-1-azaspiro[5.8]tetradecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
• SMILES: CC1CC(Cl)C2(CCCCCCCC2)NC1N1CC(=O)N(Cc2ccc(F)c(Cl)c2)C(C2COC2)C1=O
• InChI: InChI=1S/C28H38Cl2FN3O3/c1-18-12-23(30)28(10-6-4-2-3-5-7-11-28)32-26(18)34-15-24(35)33(25(27(34)36)20-16-37-17-20)14-19-8-9-22(31)21(29)13-19/h8-9,13,18,20,23,25-26,32H,2-7,10-12,14-17H2,1H3
• InChIKey: PNWACVORGWHFSA-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.53
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-methyl-1-azaspiro[5.8]tetradecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?

The IUPAC name of 4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-methyl-1-azaspiro[5.8]tetradecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione (CID 167201674) is 4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-methyl-1-azaspiro[5.8]tetradecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione.

What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-methyl-1-azaspiro[5.8]tetradecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?

The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-methyl-1-azaspiro[5.8]tetradecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione is CC1CC(Cl)C2(CCCCCCCC2)NC1N1CC(=O)N(Cc2ccc(F)c(Cl)c2)C(C2COC2)C1=O.

What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-methyl-1-azaspiro[5.8]tetradecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?

The InChIKey is PNWACVORGWHFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38Cl2FN3O3/c1-18-12-23(30)28(10-6-4-2-3-5-7-11-28)32-26(18)34-15-24(35)33(25(27(34)36)20-16-37-17-20)14-19-8-9-22(31)21(29)13-19/h8-9,13,18,20,23,25-26,32H,2-7,10-12,14-17H2,1H3.

What are the key properties of 4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-methyl-1-azaspiro[5.8]tetradecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?

4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-methyl-1-azaspiro[5.8]tetradecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione has a molecular weight of 554.53 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-methyl-1-azaspiro[5.8]tetradecan-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 167201674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).