1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-[ethoxy(methyl)phosphoryl]phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea

C26H24ClF3N3O4P — CID 139454937

IUPAC1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-[ethoxy(methyl)phosphoryl]phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea
SMILESCCOP(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C26H24ClF3N3O4P/c1-3-37-38(2,36)22-7-5-4-6-16(22)17-9-11-21(24(30)23(17)29)33-13-12-20(25(33)34)32-26(35)31-19-10-8-15(27)14-18(19)28/h4-11,14,20H,3,12-13H2,1-2H3,(H2,31,32,35)/t20-,38?/m1/s1
InChIKeyHYNDZTDKDAYWIW-ZPZSTKJISA-N
MW565.92 g/mol
LogP5.92
Rot. Bonds7

About 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-[ethoxy(methyl)phosphoryl]phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea

1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-[ethoxy(methyl)phosphoryl]phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea (PubChem CID 139454937) 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)-1-[4-[2-[ethoxy(methyl)phosphoryl]phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-[ethoxy(methyl)phosphoryl]phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea
PubChem CID139454937
Molecular FormulaC26H24ClF3N3O4P
Molecular Weight565.92 g/mol
Exact Mass565.11
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-[ethoxy(methyl)phosphoryl]phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea
SMILESCCOP(C)(=O)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIInChI=1S/C26H24ClF3N3O4P/c1-3-37-38(2,36)22-7-5-4-6-16(22)17-9-11-21(24(30)23(17)29)33-13-12-20(25(33)34)32-26(35)31-19-10-8-15(27)14-18(19)28/h4-11,14,20H,3,12-13H2,1-2H3,(H2,31,32,35)/t20-,38?/m1/s1
InChIKeyHYNDZTDKDAYWIW-ZPZSTKJISA-N
XLogP5.92
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.92
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-[ethoxy(methyl)phosphoryl]phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-[ethoxy(methyl)phosphoryl]phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea (CID 139454937) is 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-[ethoxy(methyl)phosphoryl]phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-[ethoxy(methyl)phosphoryl]phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-[ethoxy(methyl)phosphoryl]phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea is CCOP(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-[ethoxy(methyl)phosphoryl]phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
The InChIKey is HYNDZTDKDAYWIW-ZPZSTKJISA-N. The full InChI is InChI=1S/C26H24ClF3N3O4P/c1-3-37-38(2,36)22-7-5-4-6-16(22)17-9-11-21(24(30)23(17)29)33-13-12-20(25(33)34)32-26(35)31-19-10-8-15(27)14-18(19)28/h4-11,14,20H,3,12-13H2,1-2H3,(H2,31,32,35)/t20-,38?/m1/s1.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-[ethoxy(methyl)phosphoryl]phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea?
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-[ethoxy(methyl)phosphoryl]phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea has a molecular weight of 565.92 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[4-[2-[ethoxy(methyl)phosphoryl]phenyl]-2,3-difluorophenyl]-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 139454937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).