N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide

C16H13BrF3N3O3 — CID 146090432

IUPACN-[(5-bromofuran-2-yl)methyl]-N-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide
SMILESCN(Cc1ccc(Br)o1)C(=O)c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F
InChIInChI=1S/C16H13BrF3N3O3/c1-22(7-10-3-5-13(17)26-10)14(24)9-2-4-12-11(6-9)21-15(25)23(12)8-16(18,19)20/h2-6H,7-8H2,1H3,(H,21,25)
InChIKeyGMNIBTOVIZFZMV-UHFFFAOYSA-N
MW432.20 g/mol
LogP3.52
Rot. Bonds4

About N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide

N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 146090432) has the molecular formula C16H13BrF3N3O3 and a molecular weight of 432.20 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-N-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide
PubChem CID146090432
Molecular FormulaC16H13BrF3N3O3
Molecular Weight432.20 g/mol
Exact Mass431.01
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-N-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide
SMILESCN(Cc1ccc(Br)o1)C(=O)c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F
InChIInChI=1S/C16H13BrF3N3O3/c1-22(7-10-3-5-13(17)26-10)14(24)9-2-4-12-11(6-9)21-15(25)23(12)8-16(18,19)20/h2-6H,7-8H2,1H3,(H,21,25)
InChIKeyGMNIBTOVIZFZMV-UHFFFAOYSA-N
XLogP3.52
TPSA71.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.20
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide (CID 146090432) is N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide is CN(Cc1ccc(Br)o1)C(=O)c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is GMNIBTOVIZFZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3N3O3/c1-22(7-10-3-5-13(17)26-10)14(24)9-2-4-12-11(6-9)21-15(25)23(12)8-16(18,19)20/h2-6H,7-8H2,1H3,(H,21,25).
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide?
N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 432.20 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methyl]-N-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 146090432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).