[[4-[[3-[(3-aminophenyl)methyl]-5-(4-methylsulfonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid

C29H31BrF2N3O6PS — CID 87745537

IUPAC[[4-[[3-[(3-aminophenyl)methyl]-5-(4-methylsulfonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid
SMILESCCC(C)OP(=O)(O)C(F)(F)c1ccc(Cn2c(-c3ccc(S(C)(=O)=O)cc3)cn(Cc3cccc(N)c3)c2=O)cc1Br
InChIInChI=1S/C29H31BrF2N3O6PS/c1-4-19(2)41-42(37,38)29(31,32)25-13-8-21(15-26(25)30)17-35-27(22-9-11-24(12-10-22)43(3,39)40)18-34(28(35)36)16-20-6-5-7-23(33)14-20/h5-15,18-19H,4,16-17,33H2,1-3H3,(H,37,38)
InChIKeyRMWLCDKODCFKQB-UHFFFAOYSA-N
MW698.52 g/mol
LogP6.21
Rot. Bonds11

About [[4-[[3-[(3-aminophenyl)methyl]-5-(4-methylsulfonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid

[[4-[[3-[(3-aminophenyl)methyl]-5-(4-methylsulfonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid (PubChem CID 87745537) has the molecular formula C29H31BrF2N3O6PS and a molecular weight of 698.52 g/mol. Its IUPAC name is [[4-[[3-[(3-aminophenyl)methyl]-5-(4-methylsulfonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid.

Molecular Properties

Compound Name[[4-[[3-[(3-aminophenyl)methyl]-5-(4-methylsulfonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid
PubChem CID87745537
Molecular FormulaC29H31BrF2N3O6PS
Molecular Weight698.52 g/mol
Exact Mass697.08
IUPAC Name[[4-[[3-[(3-aminophenyl)methyl]-5-(4-methylsulfonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid
SMILESCCC(C)OP(=O)(O)C(F)(F)c1ccc(Cn2c(-c3ccc(S(C)(=O)=O)cc3)cn(Cc3cccc(N)c3)c2=O)cc1Br
InChIInChI=1S/C29H31BrF2N3O6PS/c1-4-19(2)41-42(37,38)29(31,32)25-13-8-21(15-26(25)30)17-35-27(22-9-11-24(12-10-22)43(3,39)40)18-34(28(35)36)16-20-6-5-7-23(33)14-20/h5-15,18-19H,4,16-17,33H2,1-3H3,(H,37,38)
InChIKeyRMWLCDKODCFKQB-UHFFFAOYSA-N
XLogP6.21
TPSA133.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.52
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4-[[3-[(3-aminophenyl)methyl]-5-(4-methylsulfonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid?
The IUPAC name of [[4-[[3-[(3-aminophenyl)methyl]-5-(4-methylsulfonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid (CID 87745537) is [[4-[[3-[(3-aminophenyl)methyl]-5-(4-methylsulfonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid.
What is the SMILES notation for [[4-[[3-[(3-aminophenyl)methyl]-5-(4-methylsulfonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid?
The canonical SMILES for [[4-[[3-[(3-aminophenyl)methyl]-5-(4-methylsulfonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid is CCC(C)OP(=O)(O)C(F)(F)c1ccc(Cn2c(-c3ccc(S(C)(=O)=O)cc3)cn(Cc3cccc(N)c3)c2=O)cc1Br.
What is the InChIKey of [[4-[[3-[(3-aminophenyl)methyl]-5-(4-methylsulfonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid?
The InChIKey is RMWLCDKODCFKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrF2N3O6PS/c1-4-19(2)41-42(37,38)29(31,32)25-13-8-21(15-26(25)30)17-35-27(22-9-11-24(12-10-22)43(3,39)40)18-34(28(35)36)16-20-6-5-7-23(33)14-20/h5-15,18-19H,4,16-17,33H2,1-3H3,(H,37,38).
What are the key properties of [[4-[[3-[(3-aminophenyl)methyl]-5-(4-methylsulfonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid?
[[4-[[3-[(3-aminophenyl)methyl]-5-(4-methylsulfonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid has a molecular weight of 698.52 g/mol, XLogP of 6.21, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[3-[(3-aminophenyl)methyl]-5-(4-methylsulfonylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]-butan-2-yloxyphosphinic acid is sourced from PubChem (CID 87745537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).