2-acetyl-5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide

C20H12BrCl2FN4O3 — CID 68794729

IUPAC2-acetyl-5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
SMILESCC(=O)c1nc(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Br)[nH]1
InChIInChI=1S/C20H12BrCl2FN4O3/c1-9(29)19-27-16(18(21)28-19)20(30)26-8-11-2-3-14(23)17(15(11)24)31-13-5-10(7-25)4-12(22)6-13/h2-6H,8H2,1H3,(H,26,30)(H,27,28)
InChIKeyUJUPFKIFBLWXOF-UHFFFAOYSA-N
MW526.15 g/mol
LogP5.41
Rot. Bonds6

About 2-acetyl-5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide

2-acetyl-5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide (PubChem CID 68794729) has the molecular formula C20H12BrCl2FN4O3 and a molecular weight of 526.15 g/mol. Its IUPAC name is 2-acetyl-5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name2-acetyl-5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
PubChem CID68794729
Molecular FormulaC20H12BrCl2FN4O3
Molecular Weight526.15 g/mol
Exact Mass523.95
IUPAC Name2-acetyl-5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
SMILESCC(=O)c1nc(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Br)[nH]1
InChIInChI=1S/C20H12BrCl2FN4O3/c1-9(29)19-27-16(18(21)28-19)20(30)26-8-11-2-3-14(23)17(15(11)24)31-13-5-10(7-25)4-12(22)6-13/h2-6H,8H2,1H3,(H,26,30)(H,27,28)
InChIKeyUJUPFKIFBLWXOF-UHFFFAOYSA-N
XLogP5.41
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.15
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
CID 68721880
5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-ethyl-1H-imidazole-4-carboxamide
CID 59451438
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide
CID 59451461
5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-indole-2-carboxamide
CID 59451507
acetic acid;N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-5-carboxamide
CID 162337427
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 71589265
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 71589400
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-5-carboxamide
CID 59451608
5-acetamido-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-indole-2-carboxamide
CID 59451512
N-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-chloro-2-(hydroxymethyl)-1H-imidazole-4-carboxamide
CID 25126801
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 86644904
3-acetamido-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methoxy-1H-indole-2-carboxamide
CID 59451465

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide?
The IUPAC name of 2-acetyl-5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide (CID 68794729) is 2-acetyl-5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide.
What is the SMILES notation for 2-acetyl-5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide?
The canonical SMILES for 2-acetyl-5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide is CC(=O)c1nc(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Br)[nH]1.
What is the InChIKey of 2-acetyl-5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide?
The InChIKey is UJUPFKIFBLWXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrCl2FN4O3/c1-9(29)19-27-16(18(21)28-19)20(30)26-8-11-2-3-14(23)17(15(11)24)31-13-5-10(7-25)4-12(22)6-13/h2-6H,8H2,1H3,(H,26,30)(H,27,28).
What are the key properties of 2-acetyl-5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide?
2-acetyl-5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide has a molecular weight of 526.15 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide is sourced from PubChem (CID 68794729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).