1-[1-[3-cyclopropyl-4-(2-dimethylphosphorylphenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea

C29H27F5N3O3P — CID 139451007

About 1-[1-[3-cyclopropyl-4-(2-dimethylphosphorylphenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea

1-[1-[3-cyclopropyl-4-(2-dimethylphosphorylphenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (PubChem CID 139451007) has the molecular formula C29H27F5N3O3P and a molecular weight of 591.52 g/mol. Its IUPAC name is 1-[1-[3-cyclopropyl-4-(2-dimethylphosphorylphenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-[3-cyclopropyl-4-(2-dimethylphosphorylphenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
• PubChem CID: 139451007
• Molecular Formula: C29H27F5N3O3P
• Molecular Weight: 591.52 g/mol
• Exact Mass: 591.17
• IUPAC Name: 1-[1-[3-cyclopropyl-4-(2-dimethylphosphorylphenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
• SMILES: CP(C)(=O)c1ccccc1-c1ccc(N2CCC(NC(=O)Nc3ccc(C(F)(F)F)cc3F)C2=O)c(F)c1C1CC1
• InChI: InChI=1S/C29H27F5N3O3P/c1-41(2,40)24-6-4-3-5-18(24)19-10-12-23(26(31)25(19)16-7-8-16)37-14-13-22(27(37)38)36-28(39)35-21-11-9-17(15-20(21)30)29(32,33)34/h3-6,9-12,15-16,22H,7-8,13-14H2,1-2H3,(H2,35,36,39)
• InChIKey: WDVFWLLYFUSHDZ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.52
LogP ≤ 5	6.70
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-[1-[3-cyclopropyl-4-(2-dimethylphosphorylphenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[1-[3-cyclopropyl-4-(2-dimethylphosphorylphenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (CID 139451007) is 1-[1-[3-cyclopropyl-4-(2-dimethylphosphorylphenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[1-[3-cyclopropyl-4-(2-dimethylphosphorylphenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[1-[3-cyclopropyl-4-(2-dimethylphosphorylphenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is CP(C)(=O)c1ccccc1-c1ccc(N2CCC(NC(=O)Nc3ccc(C(F)(F)F)cc3F)C2=O)c(F)c1C1CC1.

What is the InChIKey of 1-[1-[3-cyclopropyl-4-(2-dimethylphosphorylphenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?

The InChIKey is WDVFWLLYFUSHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5N3O3P/c1-41(2,40)24-6-4-3-5-18(24)19-10-12-23(26(31)25(19)16-7-8-16)37-14-13-22(27(37)38)36-28(39)35-21-11-9-17(15-20(21)30)29(32,33)34/h3-6,9-12,15-16,22H,7-8,13-14H2,1-2H3,(H2,35,36,39).

What are the key properties of 1-[1-[3-cyclopropyl-4-(2-dimethylphosphorylphenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?

1-[1-[3-cyclopropyl-4-(2-dimethylphosphorylphenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea has a molecular weight of 591.52 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-cyclopropyl-4-(2-dimethylphosphorylphenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 139451007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).