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

C25H22Cl2F2N3O3P — CID 139454869

IUPAC1-[(3R)-1-[2-chloro-4-(2-dimethylphosphorylphenyl)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea
SMILESCP(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(Cl)c1F
InChIInChI=1S/C25H22Cl2F2N3O3P/c1-36(2,35)21-6-4-3-5-15(21)16-8-10-20(22(27)23(16)29)32-12-11-19(24(32)33)31-25(34)30-18-9-7-14(26)13-17(18)28/h3-10,13,19H,11-12H2,1-2H3,(H2,30,31,34)/t19-/m1/s1
InChIKeyJCILRJBTLJSFLM-LJQANCHMSA-N
MW552.35 g/mol
LogP6.11
Rot. Bonds5

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

1-[(3R)-1-[2-chloro-4-(2-dimethylphosphorylphenyl)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea (PubChem CID 139454869) has the molecular formula C25H22Cl2F2N3O3P and a molecular weight of 552.35 g/mol. Its IUPAC name is 1-[(3R)-1-[2-chloro-4-(2-dimethylphosphorylphenyl)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(3R)-1-[2-chloro-4-(2-dimethylphosphorylphenyl)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea
PubChem CID139454869
Molecular FormulaC25H22Cl2F2N3O3P
Molecular Weight552.35 g/mol
Exact Mass551.07
IUPAC Name1-[(3R)-1-[2-chloro-4-(2-dimethylphosphorylphenyl)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea
SMILESCP(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(Cl)c1F
InChIInChI=1S/C25H22Cl2F2N3O3P/c1-36(2,35)21-6-4-3-5-15(21)16-8-10-20(22(27)23(16)29)32-12-11-19(24(32)33)31-25(34)30-18-9-7-14(26)13-17(18)28/h3-10,13,19H,11-12H2,1-2H3,(H2,30,31,34)/t19-/m1/s1
InChIKeyJCILRJBTLJSFLM-LJQANCHMSA-N
XLogP6.11
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.35
LogP ≤ 56.11
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
(R)-N2-(4-Chlorobenzyl)-N1-[2-chloro-4-(trifluoromethyl)phenyl]-N2-methylpyrrolidine-1,2-dicarboxamide
CID 25233754
US10676431, Example 21
CID 139454944
US10676431, Example 9
CID 139454953
US10676431, Example 75
CID 139455091
US10676431, Example 57
CID 139450988
US10676431, Example 1
CID 139450992

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[2-chloro-4-(2-dimethylphosphorylphenyl)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea?
The IUPAC name of 1-[(3R)-1-[2-chloro-4-(2-dimethylphosphorylphenyl)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea (CID 139454869) is 1-[(3R)-1-[2-chloro-4-(2-dimethylphosphorylphenyl)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea.
What is the SMILES notation for 1-[(3R)-1-[2-chloro-4-(2-dimethylphosphorylphenyl)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea?
The canonical SMILES for 1-[(3R)-1-[2-chloro-4-(2-dimethylphosphorylphenyl)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea is CP(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(Cl)c1F.
What is the InChIKey of 1-[(3R)-1-[2-chloro-4-(2-dimethylphosphorylphenyl)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea?
The InChIKey is JCILRJBTLJSFLM-LJQANCHMSA-N. The full InChI is InChI=1S/C25H22Cl2F2N3O3P/c1-36(2,35)21-6-4-3-5-15(21)16-8-10-20(22(27)23(16)29)32-12-11-19(24(32)33)31-25(34)30-18-9-7-14(26)13-17(18)28/h3-10,13,19H,11-12H2,1-2H3,(H2,30,31,34)/t19-/m1/s1.
What are the key properties of 1-[(3R)-1-[2-chloro-4-(2-dimethylphosphorylphenyl)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea?
1-[(3R)-1-[2-chloro-4-(2-dimethylphosphorylphenyl)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea has a molecular weight of 552.35 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[2-chloro-4-(2-dimethylphosphorylphenyl)-3-fluorophenyl]-2-oxopyrrolidin-3-yl]-3-(4-chloro-2-fluorophenyl)urea is sourced from PubChem (CID 139454869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).