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

C27H26ClF3N3O3P — CID 139455091

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea
SMILESCCP(=O)(CC)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C27H26ClF3N3O3P/c1-3-38(37,4-2)23-8-6-5-7-17(23)18-10-12-22(25(31)24(18)30)34-14-13-21(26(34)35)33-27(36)32-20-11-9-16(28)15-19(20)29/h5-12,15,21H,3-4,13-14H2,1-2H3,(H2,32,33,36)/t21-/m1/s1
InChIKeyLTBDTZANZNKSAI-OAQYLSRUSA-N
MW563.94 g/mol
LogP6.38
Rot. Bonds7

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

1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea (PubChem CID 139455091) has the molecular formula C27H26ClF3N3O3P and a molecular weight of 563.94 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea
PubChem CID139455091
Molecular FormulaC27H26ClF3N3O3P
Molecular Weight563.94 g/mol
Exact Mass563.14
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea
SMILESCCP(=O)(CC)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C27H26ClF3N3O3P/c1-3-38(37,4-2)23-8-6-5-7-17(23)18-10-12-22(25(31)24(18)30)34-14-13-21(26(34)35)33-27(36)32-20-11-9-16(28)15-19(20)29/h5-12,15,21H,3-4,13-14H2,1-2H3,(H2,32,33,36)/t21-/m1/s1
InChIKeyLTBDTZANZNKSAI-OAQYLSRUSA-N
XLogP6.38
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.94
LogP ≤ 56.38
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 25
CID 139450967
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea (CID 139455091) is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea is CCP(=O)(CC)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-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
The InChIKey is LTBDTZANZNKSAI-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H26ClF3N3O3P/c1-3-38(37,4-2)23-8-6-5-7-17(23)18-10-12-22(25(31)24(18)30)34-14-13-21(26(34)35)33-27(36)32-20-11-9-16(28)15-19(20)29/h5-12,15,21H,3-4,13-14H2,1-2H3,(H2,32,33,36)/t21-/m1/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-(2-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea has a molecular weight of 563.94 g/mol, XLogP of 6.38, 7 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-diethylphosphorylphenyl)-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 139455091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).