1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea

C26H24ClF3N3O4P — CID 139451013

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea
SMILESCP(C)(=O)c1ccccc1-c1ccc(N2C(=O)[C@H](NC(=O)Nc3ccc(Cl)cc3F)C[C@H]2CO)c(F)c1F
InChIInChI=1S/C26H24ClF3N3O4P/c1-38(2,37)22-6-4-3-5-16(22)17-8-10-21(24(30)23(17)29)33-15(13-34)12-20(25(33)35)32-26(36)31-19-9-7-14(27)11-18(19)28/h3-11,15,20,34H,12-13H2,1-2H3,(H2,31,32,36)/t15-,20+/m0/s1
InChIKeyOPZVDTKNGXMQLL-MGPUTAFESA-N
MW565.92 g/mol
LogP4.96
Rot. Bonds6

About 1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea

1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea (PubChem CID 139451013) has the molecular formula C26H24ClF3N3O4P and a molecular weight of 565.92 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea
PubChem CID139451013
Molecular FormulaC26H24ClF3N3O4P
Molecular Weight565.92 g/mol
Exact Mass565.11
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea
SMILESCP(C)(=O)c1ccccc1-c1ccc(N2C(=O)[C@H](NC(=O)Nc3ccc(Cl)cc3F)C[C@H]2CO)c(F)c1F
InChIInChI=1S/C26H24ClF3N3O4P/c1-38(2,37)22-6-4-3-5-16(22)17-8-10-21(24(30)23(17)29)33-15(13-34)12-20(25(33)35)32-26(36)31-19-9-7-14(27)11-18(19)28/h3-11,15,20,34H,12-13H2,1-2H3,(H2,31,32,36)/t15-,20+/m0/s1
InChIKeyOPZVDTKNGXMQLL-MGPUTAFESA-N
XLogP4.96
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.92
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea (CID 139451013) is 1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea is CP(C)(=O)c1ccccc1-c1ccc(N2C(=O)[C@H](NC(=O)Nc3ccc(Cl)cc3F)C[C@H]2CO)c(F)c1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea?
The InChIKey is OPZVDTKNGXMQLL-MGPUTAFESA-N. The full InChI is InChI=1S/C26H24ClF3N3O4P/c1-38(2,37)22-6-4-3-5-16(22)17-8-10-21(24(30)23(17)29)33-15(13-34)12-20(25(33)35)32-26(36)31-19-9-7-14(27)11-18(19)28/h3-11,15,20,34H,12-13H2,1-2H3,(H2,31,32,36)/t15-,20+/m0/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea has a molecular weight of 565.92 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-[(3R,5S)-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]-5-(hydroxymethyl)-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 139451013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).