1-(4-chloro-2-fluorophenyl)-3-[[(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]methyl]urea

C27H26ClF3N3O4P — CID 139474530

About 1-(4-chloro-2-fluorophenyl)-3-[[(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]methyl]urea

1-(4-chloro-2-fluorophenyl)-3-[[(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]methyl]urea (PubChem CID 139474530) has the molecular formula C27H26ClF3N3O4P and a molecular weight of 579.94 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[[(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-(4-chloro-2-fluorophenyl)-3-[[(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]methyl]urea
• PubChem CID: 139474530
• Molecular Formula: C27H26ClF3N3O4P
• Molecular Weight: 579.94 g/mol
• Exact Mass: 579.13
• IUPAC Name: 1-(4-chloro-2-fluorophenyl)-3-[[(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]methyl]urea
• SMILES: CP(C)(=O)c1ccccc1-c1ccc(N2CC(CO)[C@@H](CNC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
• InChI: InChI=1S/C27H26ClF3N3O4P/c1-39(2,38)23-6-4-3-5-17(23)18-8-10-22(25(31)24(18)30)34-13-15(14-35)19(26(34)36)12-32-27(37)33-21-9-7-16(28)11-20(21)29/h3-11,15,19,35H,12-14H2,1-2H3,(H2,32,33,37)/t15?,19-/m1/s1
• InChIKey: PVBOQABLDFFRJD-XCWJXAQQSA-N
• XLogP: 5.07
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.94
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[[(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]methyl]urea?

The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[[(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]methyl]urea (CID 139474530) is 1-(4-chloro-2-fluorophenyl)-3-[[(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]methyl]urea.

What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[[(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]methyl]urea?

The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[[(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]methyl]urea is CP(C)(=O)c1ccccc1-c1ccc(N2CC(CO)[C@@H](CNC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F.

What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[[(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]methyl]urea?

The InChIKey is PVBOQABLDFFRJD-XCWJXAQQSA-N. The full InChI is InChI=1S/C27H26ClF3N3O4P/c1-39(2,38)23-6-4-3-5-17(23)18-8-10-22(25(31)24(18)30)34-13-15(14-35)19(26(34)36)12-32-27(37)33-21-9-7-16(28)11-20(21)29/h3-11,15,19,35H,12-14H2,1-2H3,(H2,32,33,37)/t15?,19-/m1/s1.

What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[[(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]methyl]urea?

1-(4-chloro-2-fluorophenyl)-3-[[(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]methyl]urea has a molecular weight of 579.94 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-2-fluorophenyl)-3-[[(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 139474530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).