1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(1-methylpyrrolidin-3-yl)ethyl]sulfonylpentyl]imidazolidine-2,4-dione

C25H36FN3O5S — CID 147362167

About 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(1-methylpyrrolidin-3-yl)ethyl]sulfonylpentyl]imidazolidine-2,4-dione

1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(1-methylpyrrolidin-3-yl)ethyl]sulfonylpentyl]imidazolidine-2,4-dione (PubChem CID 147362167) has the molecular formula C25H36FN3O5S and a molecular weight of 509.64 g/mol. Its IUPAC name is 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(1-methylpyrrolidin-3-yl)ethyl]sulfonylpentyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(1-methylpyrrolidin-3-yl)ethyl]sulfonylpentyl]imidazolidine-2,4-dione
• PubChem CID: 147362167
• Molecular Formula: C25H36FN3O5S
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.24
• IUPAC Name: 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(1-methylpyrrolidin-3-yl)ethyl]sulfonylpentyl]imidazolidine-2,4-dione
• SMILES: CN1CCC([C@@H](CS(=O)(=O)CCCCCN2CC(=O)NC2=O)c2ccc(F)c(OCC3CC3)c2)C1
• InChI: InChI=1S/C25H36FN3O5S/c1-28-11-9-20(14-28)21(19-7-8-22(26)23(13-19)34-16-18-5-6-18)17-35(32,33)12-4-2-3-10-29-15-24(30)27-25(29)31/h7-8,13,18,20-21H,2-6,9-12,14-17H2,1H3,(H,27,30,31)/t20?,21-/m0/s1
• InChIKey: DHMAAUIFUARBAA-LBAQZLPGSA-N
• XLogP: 2.79
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(1-methylpyrrolidin-3-yl)ethyl]sulfonylpentyl]imidazolidine-2,4-dione?

The IUPAC name of 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(1-methylpyrrolidin-3-yl)ethyl]sulfonylpentyl]imidazolidine-2,4-dione (CID 147362167) is 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(1-methylpyrrolidin-3-yl)ethyl]sulfonylpentyl]imidazolidine-2,4-dione.

What is the SMILES notation for 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(1-methylpyrrolidin-3-yl)ethyl]sulfonylpentyl]imidazolidine-2,4-dione?

The canonical SMILES for 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(1-methylpyrrolidin-3-yl)ethyl]sulfonylpentyl]imidazolidine-2,4-dione is CN1CCC([C@@H](CS(=O)(=O)CCCCCN2CC(=O)NC2=O)c2ccc(F)c(OCC3CC3)c2)C1.

What is the InChIKey of 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(1-methylpyrrolidin-3-yl)ethyl]sulfonylpentyl]imidazolidine-2,4-dione?

The InChIKey is DHMAAUIFUARBAA-LBAQZLPGSA-N. The full InChI is InChI=1S/C25H36FN3O5S/c1-28-11-9-20(14-28)21(19-7-8-22(26)23(13-19)34-16-18-5-6-18)17-35(32,33)12-4-2-3-10-29-15-24(30)27-25(29)31/h7-8,13,18,20-21H,2-6,9-12,14-17H2,1H3,(H,27,30,31)/t20?,21-/m0/s1.

What are the key properties of 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(1-methylpyrrolidin-3-yl)ethyl]sulfonylpentyl]imidazolidine-2,4-dione?

1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(1-methylpyrrolidin-3-yl)ethyl]sulfonylpentyl]imidazolidine-2,4-dione has a molecular weight of 509.64 g/mol, XLogP of 2.79, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-(1-methylpyrrolidin-3-yl)ethyl]sulfonylpentyl]imidazolidine-2,4-dione is sourced from PubChem (CID 147362167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).