1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2-fluoro-3-methylphenyl]-2-oxopyrrolidin-3-yl]urea

C26H25ClF2N3O3P — CID 147229229

About 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2-fluoro-3-methylphenyl]-2-oxopyrrolidin-3-yl]urea

1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2-fluoro-3-methylphenyl]-2-oxopyrrolidin-3-yl]urea (PubChem CID 147229229) has the molecular formula C26H25ClF2N3O3P and a molecular weight of 531.93 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2-fluoro-3-methylphenyl]-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2-fluoro-3-methylphenyl]-2-oxopyrrolidin-3-yl]urea
• PubChem CID: 147229229
• Molecular Formula: C26H25ClF2N3O3P
• Molecular Weight: 531.93 g/mol
• Exact Mass: 531.13
• IUPAC Name: 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2-fluoro-3-methylphenyl]-2-oxopyrrolidin-3-yl]urea
• SMILES: Cc1c(-c2ccccc2P(C)(C)=O)ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c1F
• InChI: InChI=1S/C26H25ClF2N3O3P/c1-15-17(18-6-4-5-7-23(18)36(2,3)35)9-11-22(24(15)29)32-13-12-21(25(32)33)31-26(34)30-20-10-8-16(27)14-19(20)28/h4-11,14,21H,12-13H2,1-3H3,(H2,30,31,34)/t21-/m1/s1
• InChIKey: CIORSEYJOYLPFB-OAQYLSRUSA-N
• XLogP: 5.77
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.93
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2-fluoro-3-methylphenyl]-2-oxopyrrolidin-3-yl]urea?

The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2-fluoro-3-methylphenyl]-2-oxopyrrolidin-3-yl]urea (CID 147229229) is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2-fluoro-3-methylphenyl]-2-oxopyrrolidin-3-yl]urea.

What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2-fluoro-3-methylphenyl]-2-oxopyrrolidin-3-yl]urea?

The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2-fluoro-3-methylphenyl]-2-oxopyrrolidin-3-yl]urea is Cc1c(-c2ccccc2P(C)(C)=O)ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c1F.

What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2-fluoro-3-methylphenyl]-2-oxopyrrolidin-3-yl]urea?

The InChIKey is CIORSEYJOYLPFB-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H25ClF2N3O3P/c1-15-17(18-6-4-5-7-23(18)36(2,3)35)9-11-22(24(15)29)32-13-12-21(25(32)33)31-26(34)30-20-10-8-16(27)14-19(20)28/h4-11,14,21H,12-13H2,1-3H3,(H2,30,31,34)/t21-/m1/s1.

What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2-fluoro-3-methylphenyl]-2-oxopyrrolidin-3-yl]urea?

1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2-fluoro-3-methylphenyl]-2-oxopyrrolidin-3-yl]urea has a molecular weight of 531.93 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2-fluoro-3-methylphenyl]-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 147229229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).