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

C25H21BrF2N3O5P — CID 11512692

IUPAC[[4-[[3-benzyl-5-(4-carbamoylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
SMILESNC(=O)c1ccc(-c2cn(Cc3ccccc3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C25H21BrF2N3O5P/c26-21-12-17(6-11-20(21)25(27,28)37(34,35)36)14-31-22(18-7-9-19(10-8-18)23(29)32)15-30(24(31)33)13-16-4-2-1-3-5-16/h1-12,15H,13-14H2,(H2,29,32)(H2,34,35,36)
InChIKeyZVWKONYLWANCGO-UHFFFAOYSA-N
MW592.33 g/mol
LogP4.50
Rot. Bonds8

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

[[4-[[3-benzyl-5-(4-carbamoylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid (PubChem CID 11512692) has the molecular formula C25H21BrF2N3O5P and a molecular weight of 592.33 g/mol. Its IUPAC name is [[4-[[3-benzyl-5-(4-carbamoylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-[[3-benzyl-5-(4-carbamoylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
PubChem CID11512692
Molecular FormulaC25H21BrF2N3O5P
Molecular Weight592.33 g/mol
Exact Mass591.04
IUPAC Name[[4-[[3-benzyl-5-(4-carbamoylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
SMILESNC(=O)c1ccc(-c2cn(Cc3ccccc3)c(=O)n2Cc2ccc(C(F)(F)P(=O)(O)O)c(Br)c2)cc1
InChIInChI=1S/C25H21BrF2N3O5P/c26-21-12-17(6-11-20(21)25(27,28)37(34,35)36)14-31-22(18-7-9-19(10-8-18)23(29)32)15-30(24(31)33)13-16-4-2-1-3-5-16/h1-12,15H,13-14H2,(H2,29,32)(H2,34,35,36)
InChIKeyZVWKONYLWANCGO-UHFFFAOYSA-N
XLogP4.50
TPSA127.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.33
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[2-Bromo-4-[[3-[(4-methoxycarbonylphenyl)methyl]-2-oxo-5-phenylimidazol-1-yl]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 11527304
4-[1-Benzyl-3-[[3-bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxoimidazol-4-yl]benzoic acid
CID 11541656
[[4-[(3-Benzyl-2-oxo-5-phenylimidazol-1-yl)methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
CID 11555770
4-{3-Benzyl-1-[3-bromo-4-(difluoro-phosphono-methyl)-benzyl]-2-oxo-2,3-dihydro-1H-imidazol-4-yl}-benzoic acid methyl ester
CID 11628658
[[4-[[3-Benzyl-5-[4-(methylcarbamoyl)phenyl]-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
CID 11657312
[[2-Bromo-4-(4-phenylbutylcarbamoyl)phenyl]-difluoromethyl]phosphonic acid
CID 11691180
4-{3-Benzyl-1-[3-bromo-4-(difluoro-phosphono-methyl)-benzyl]-2-oxo-2,3-dihydro-1H-imidazol-4-yl}-benzoic acid
CID 11699917
4-[3-[[3-Bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-1-[(4-fluorophenyl)methyl]-2-oxoimidazol-4-yl]benzoic acid
CID 11700032
[[4-(2-Benzamidoethyl)-2-bromophenyl]-difluoromethyl]phosphonic acid
CID 11711747
[[4-[[3-Benzyl-5-(4-cyanophenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid
CID 11713937
4-[[3-[[3-Bromo-4-[difluoro(phosphono)methyl]phenyl]methyl]-2-oxo-4-phenylimidazol-1-yl]methyl]benzoic acid
CID 11714102
4-{1-Benzyl-3-[3-bromo-4-(difluoro-phosphono-methyl)-benzyl]-2-oxo-2,3-dihydro-1H-imidazol-4-yl}-benzoic acid methyl ester
CID 11714191

Frequently Asked Questions

What is the IUPAC name of [[4-[[3-benzyl-5-(4-carbamoylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[4-[[3-benzyl-5-(4-carbamoylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid (CID 11512692) is [[4-[[3-benzyl-5-(4-carbamoylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[4-[[3-benzyl-5-(4-carbamoylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[4-[[3-benzyl-5-(4-carbamoylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid is NC(=O)c1ccc(-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-carbamoylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
The InChIKey is ZVWKONYLWANCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrF2N3O5P/c26-21-12-17(6-11-20(21)25(27,28)37(34,35)36)14-31-22(18-7-9-19(10-8-18)23(29)32)15-30(24(31)33)13-16-4-2-1-3-5-16/h1-12,15H,13-14H2,(H2,29,32)(H2,34,35,36).
What are the key properties of [[4-[[3-benzyl-5-(4-carbamoylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid?
[[4-[[3-benzyl-5-(4-carbamoylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid has a molecular weight of 592.33 g/mol, XLogP of 4.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[3-benzyl-5-(4-carbamoylphenyl)-2-oxoimidazol-1-yl]methyl]-2-bromophenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 11512692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).