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

C28H28ClFN3O3P — CID 139454960

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea
SMILESCP(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(C2CC2)c1
InChIInChI=1S/C28H28ClFN3O3P/c1-37(2,36)26-6-4-3-5-20(26)18-9-12-25(21(15-18)17-7-8-17)33-14-13-24(27(33)34)32-28(35)31-23-11-10-19(29)16-22(23)30/h3-6,9-12,15-17,24H,7-8,13-14H2,1-2H3,(H2,31,32,35)/t24-/m1/s1
InChIKeyIRNKZPKJQPFFNB-XMMPIXPASA-N
MW539.98 g/mol
LogP6.20
Rot. Bonds6

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

1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea (PubChem CID 139454960) has the molecular formula C28H28ClFN3O3P and a molecular weight of 539.98 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea
PubChem CID139454960
Molecular FormulaC28H28ClFN3O3P
Molecular Weight539.98 g/mol
Exact Mass539.15
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea
SMILESCP(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(C2CC2)c1
InChIInChI=1S/C28H28ClFN3O3P/c1-37(2,36)26-6-4-3-5-20(26)18-9-12-25(21(15-18)17-7-8-17)33-14-13-24(27(33)34)32-28(35)31-23-11-10-19(29)16-22(23)30/h3-6,9-12,15-17,24H,7-8,13-14H2,1-2H3,(H2,31,32,35)/t24-/m1/s1
InChIKeyIRNKZPKJQPFFNB-XMMPIXPASA-N
XLogP6.20
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.98
LogP ≤ 56.20
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

1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2-fluoro-3-methylphenyl]-2-oxopyrrolidin-3-yl]urea
CID 147229229
1-[(3R)-1-[2,3-dichloro-4-(2-dimethylphosphorylphenyl)phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
CID 139454972
1-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethoxy)phenyl]urea
CID 139454863
1-[1-[3-cyclopropyl-4-(2-dimethylphosphorylphenyl)-2-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
CID 139451007
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
CID 142493606
1-[1-[4-(2-dimethylphosphoryl-3-fluorophenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
CID 167019957
1-(4-chloro-2,6-difluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea
CID 139454856
[1-[4-(2-dimethylphosphorylphenyl)-3-fluoro-2-(trifluoromethyl)phenyl]-2-oxopyrrolidin-3-yl]carbamic acid
CID 139451019
1-(4-chloro-2-fluorophenyl)-3-[[(3S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-4-(hydroxymethyl)-2-oxopyrrolidin-3-yl]methyl]urea
CID 139474530
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]urea
CID 167020190
1-(4-chloro-2-fluorophenyl)-3-[(2R,3R)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-2-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]urea
CID 167019833
1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea
CID 129227177

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea (CID 139454960) is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea is CP(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(C2CC2)c1.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
The InChIKey is IRNKZPKJQPFFNB-XMMPIXPASA-N. The full InChI is InChI=1S/C28H28ClFN3O3P/c1-37(2,36)26-6-4-3-5-20(26)18-9-12-25(21(15-18)17-7-8-17)33-14-13-24(27(33)34)32-28(35)31-23-11-10-19(29)16-22(23)30/h3-6,9-12,15-17,24H,7-8,13-14H2,1-2H3,(H2,31,32,35)/t24-/m1/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea has a molecular weight of 539.98 g/mol, XLogP of 6.20, 6 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-[2-cyclopropyl-4-(2-dimethylphosphorylphenyl)phenyl]-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 139454960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).