[[4-[[3-benzyl-5-(4-cyanophenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid

C25H19BrF2N3O4P — CID 11713937

IUPAC[[4-[[3-benzyl-5-(4-cyanophenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
SMILESN#Cc1ccc(-c2cn(Cc3ccccc3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C25H19BrF2N3O4P/c26-22-12-19(8-11-21(22)25(27,28)36(33,34)35)15-31-23(20-9-6-17(13-29)7-10-20)16-30(24(31)32)14-18-4-2-1-3-5-18/h1-12,16H,14-15H2,(H2,33,34,35)
InChIKeyUVAXWARJIPMILM-UHFFFAOYSA-N
MW574.32 g/mol
LogP5.27
Rot. Bonds7

About [[4-[[3-benzyl-5-(4-cyanophenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid

[[4-[[3-benzyl-5-(4-cyanophenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid (PubChem CID 11713937) has the molecular formula C25H19BrF2N3O4P and a molecular weight of 574.32 g/mol. Its IUPAC name is [[4-[[3-benzyl-5-(4-cyanophenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[[3-benzyl-5-(4-cyanophenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
PubChem CID11713937
Molecular FormulaC25H19BrF2N3O4P
Molecular Weight574.32 g/mol
Exact Mass573.03
IUPAC Name[[4-[[3-benzyl-5-(4-cyanophenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
SMILESN#Cc1ccc(-c2cn(Cc3ccccc3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C25H19BrF2N3O4P/c26-22-12-19(8-11-21(22)25(27,28)36(33,34)35)15-31-23(20-9-6-17(13-29)7-10-20)16-30(24(31)32)14-18-4-2-1-3-5-18/h1-12,16H,14-15H2,(H2,33,34,35)
InChIKeyUVAXWARJIPMILM-UHFFFAOYSA-N
XLogP5.27
TPSA108.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.32
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-[[3-benzyl-5-(4-cyanophenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[[3-benzyl-5-(4-cyanophenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid (CID 11713937) is [[4-[[3-benzyl-5-(4-cyanophenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[[3-benzyl-5-(4-cyanophenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[[3-benzyl-5-(4-cyanophenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid is N#Cc1ccc(-c2cn(Cc3ccccc3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1.
What is the InChIKey of [[4-[[3-benzyl-5-(4-cyanophenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The InChIKey is UVAXWARJIPMILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrF2N3O4P/c26-22-12-19(8-11-21(22)25(27,28)36(33,34)35)15-31-23(20-9-6-17(13-29)7-10-20)16-30(24(31)32)14-18-4-2-1-3-5-18/h1-12,16H,14-15H2,(H2,33,34,35).
What are the key properties of [[4-[[3-benzyl-5-(4-cyanophenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
[[4-[[3-benzyl-5-(4-cyanophenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid has a molecular weight of 574.32 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[3-benzyl-5-(4-cyanophenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11713937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).