1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea

C27H24F6N3O4P — CID 139454970

About 1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea

1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (PubChem CID 139454970) has the molecular formula C27H24F6N3O4P and a molecular weight of 599.47 g/mol. Its IUPAC name is 1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
• PubChem CID: 139454970
• Molecular Formula: C27H24F6N3O4P
• Molecular Weight: 599.47 g/mol
• Exact Mass: 599.14
• IUPAC Name: 1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
• SMILES: CP(C)(=O)c1ccccc1-c1ccc(N2CC(CO)[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3F)C2=O)c(F)c1F
• InChI: InChI=1S/C27H24F6N3O4P/c1-41(2,40)21-6-4-3-5-16(21)17-8-10-20(23(30)22(17)29)36-12-14(13-37)24(25(36)38)35-26(39)34-19-9-7-15(11-18(19)28)27(31,32)33/h3-11,14,24,37H,12-13H2,1-2H3,(H2,34,35,39)/t14?,24-/m1/s1
• InChIKey: KBMXPKQIKWHBTC-PYFQUHSISA-N
• XLogP: 5.18
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.47
LogP ≤ 5	5.18
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-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea (CID 139454970) is 1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is CP(C)(=O)c1ccccc1-c1ccc(N2CC(CO)[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3F)C2=O)c(F)c1F.

What is the InChIKey of 1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?

The InChIKey is KBMXPKQIKWHBTC-PYFQUHSISA-N. The full InChI is InChI=1S/C27H24F6N3O4P/c1-41(2,40)21-6-4-3-5-16(21)17-8-10-20(23(30)22(17)29)36-12-14(13-37)24(25(36)38)35-26(39)34-19-9-7-15(11-18(19)28)27(31,32)33/h3-11,14,24,37H,12-13H2,1-2H3,(H2,34,35,39)/t14?,24-/m1/s1.

What are the key properties of 1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea?

1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea has a molecular weight of 599.47 g/mol, XLogP of 5.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 139454970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).