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

C25H22ClF3N3O3P — CID 139450967

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea
SMILESCP(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C25H22ClF3N3O3P/c1-36(2,35)21-6-4-3-5-15(21)16-8-10-20(23(29)22(16)28)32-12-11-19(24(32)33)31-25(34)30-18-9-7-14(26)13-17(18)27/h3-10,13,19H,11-12H2,1-2H3,(H2,30,31,34)/t19-/m1/s1
InChIKeySFUBFHYGOVTFKX-LJQANCHMSA-N
MW535.89 g/mol
LogP5.60
Rot. Bonds5

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

1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea (PubChem CID 139450967) has the molecular formula C25H22ClF3N3O3P and a molecular weight of 535.89 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea
PubChem CID139450967
Molecular FormulaC25H22ClF3N3O3P
Molecular Weight535.89 g/mol
Exact Mass535.10
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea
SMILESCP(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C25H22ClF3N3O3P/c1-36(2,35)21-6-4-3-5-15(21)16-8-10-20(23(29)22(16)28)32-12-11-19(24(32)33)31-25(34)30-18-9-7-14(26)13-17(18)27/h3-10,13,19H,11-12H2,1-2H3,(H2,30,31,34)/t19-/m1/s1
InChIKeySFUBFHYGOVTFKX-LJQANCHMSA-N
XLogP5.60
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.89
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

US10676431, Example 5
CID 139454874
US10676431, Example 125
CID 139454908
US10676431, Example 132
CID 139454913
US10676431, Example 70
CID 139454921
US10676431, Example 101
CID 139454937
N-[(3R)-1-[4-[N-[(3-chloro-4-fluorophenyl)carbamoyl]-4-(3-cyanophenyl)anilino]butyl]pyrrolidin-3-yl]acetamide
CID 10166038
1,2-Pyrrolidinedicarboxamide,N2-[(4-chlorophenyl)methyl]-N2-methyl-N1-[4-(trifluoromethyl)phenyl]-,(2R)-
CID 24782826
US10676431, Example 7
CID 139454916
US10676431, Example 21
CID 139454944
US10676431, Example 58
CID 139454950
US10676431, Example 9
CID 139454953
US10676431, Example 75
CID 139455091

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea (CID 139450967) is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea is CP(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
The InChIKey is SFUBFHYGOVTFKX-LJQANCHMSA-N. The full InChI is InChI=1S/C25H22ClF3N3O3P/c1-36(2,35)21-6-4-3-5-15(21)16-8-10-20(23(29)22(16)28)32-12-11-19(24(32)33)31-25(34)30-18-9-7-14(26)13-17(18)27/h3-10,13,19H,11-12H2,1-2H3,(H2,30,31,34)/t19-/m1/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea has a molecular weight of 535.89 g/mol, XLogP of 5.60, 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)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 139450967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).