[6-[2-[(5-bromo-2-fluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]-methylcarbamic acid

C23H16BrFN4O4 — CID 67045052

IUPAC[6-[2-[(5-bromo-2-fluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1nc2ccc(C(=O)c3ccccc3C(=O)Nc3cc(Br)ccc3F)cc2[nH]1
InChIInChI=1S/C23H16BrFN4O4/c1-29(23(32)33)22-27-17-9-6-12(10-19(17)28-22)20(30)14-4-2-3-5-15(14)21(31)26-18-11-13(24)7-8-16(18)25/h2-11H,1H3,(H,26,31)(H,27,28)(H,32,33)
InChIKeyXSQWCKQPKXKWBV-UHFFFAOYSA-N
MW511.31 g/mol
LogP5.06
Rot. Bonds5

About [6-[2-[(5-bromo-2-fluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]-methylcarbamic acid

[6-[2-[(5-bromo-2-fluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]-methylcarbamic acid (PubChem CID 67045052) has the molecular formula C23H16BrFN4O4 and a molecular weight of 511.31 g/mol. Its IUPAC name is [6-[2-[(5-bromo-2-fluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[6-[2-[(5-bromo-2-fluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]-methylcarbamic acid
PubChem CID67045052
Molecular FormulaC23H16BrFN4O4
Molecular Weight511.31 g/mol
Exact Mass510.03
IUPAC Name[6-[2-[(5-bromo-2-fluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)c1nc2ccc(C(=O)c3ccccc3C(=O)Nc3cc(Br)ccc3F)cc2[nH]1
InChIInChI=1S/C23H16BrFN4O4/c1-29(23(32)33)22-27-17-9-6-12(10-19(17)28-22)20(30)14-4-2-3-5-15(14)21(31)26-18-11-13(24)7-8-16(18)25/h2-11H,1H3,(H,26,31)(H,27,28)(H,32,33)
InChIKeyXSQWCKQPKXKWBV-UHFFFAOYSA-N
XLogP5.06
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.31
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl-[6-[2-(phenoxycarbamoyl)benzoyl]-1H-benzimidazol-2-yl]carbamic acid;2,2,2-trifluoroacetic acid
CID 87247266
methyl N-[6-[2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate
CID 90879930
methyl N-[6-[2-[(5-bromo-2-methylphenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamate
CID 90833199
[6-[2-[(5-chloro-2,4-difluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]carbamic acid
CID 67376754
N-(5-bromo-2-fluorophenyl)-3H-benzimidazole-5-carboxamide
CID 43582883
N-[5-(aminomethyl)-2-fluorophenyl]-2-(3H-benzimidazole-5-carbonyl)benzamide
CID 174589874
4-bromo-N-(5-bromo-2-fluorophenyl)benzamide
CID 43555883
2-bromo-N-(5-bromo-2-fluorophenyl)-3-methylbenzamide
CID 103853459
N-(5-bromo-2-fluorophenyl)-2,3-dihydroxybenzamide
CID 114343963
N-(2-acetylphenyl)-5-bromo-2-fluorobenzamide
CID 24711733
5-amino-N-(5-bromo-2-fluorophenyl)-2,4-dimethylbenzamide
CID 102705048
5-bromo-2-fluoro-N-(2-fluorophenyl)benzamide
CID 24699182

Frequently Asked Questions

What is the IUPAC name of [6-[2-[(5-bromo-2-fluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The IUPAC name of [6-[2-[(5-bromo-2-fluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]-methylcarbamic acid (CID 67045052) is [6-[2-[(5-bromo-2-fluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]-methylcarbamic acid.
What is the SMILES notation for [6-[2-[(5-bromo-2-fluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The canonical SMILES for [6-[2-[(5-bromo-2-fluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]-methylcarbamic acid is CN(C(=O)O)c1nc2ccc(C(=O)c3ccccc3C(=O)Nc3cc(Br)ccc3F)cc2[nH]1.
What is the InChIKey of [6-[2-[(5-bromo-2-fluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
The InChIKey is XSQWCKQPKXKWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrFN4O4/c1-29(23(32)33)22-27-17-9-6-12(10-19(17)28-22)20(30)14-4-2-3-5-15(14)21(31)26-18-11-13(24)7-8-16(18)25/h2-11H,1H3,(H,26,31)(H,27,28)(H,32,33).
What are the key properties of [6-[2-[(5-bromo-2-fluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]-methylcarbamic acid?
[6-[2-[(5-bromo-2-fluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]-methylcarbamic acid has a molecular weight of 511.31 g/mol, XLogP of 5.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[(5-bromo-2-fluorophenyl)carbamoyl]benzoyl]-1H-benzimidazol-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67045052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).