2,6-dimethoxy-4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)benzimidazol-1-yl]-N-(1,2,2-trifluoroethyl)benzamide

C21H18F3N5O4 — CID 175573561

IUPAC2,6-dimethoxy-4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)benzimidazol-1-yl]-N-(1,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(-n2cnc3cc(-c4noc(C)n4)ccc32)cc(OC)c1C(=O)NC(F)C(F)F
InChIInChI=1S/C21H18F3N5O4/c1-10-26-20(28-33-10)11-4-5-14-13(6-11)25-9-29(14)12-7-15(31-2)17(16(8-12)32-3)21(30)27-19(24)18(22)23/h4-9,18-19H,1-3H3,(H,27,30)
InChIKeyKZYVGYJUWOHXEB-UHFFFAOYSA-N
MW461.40 g/mol
LogP3.69
Rot. Bonds7

About 2,6-dimethoxy-4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)benzimidazol-1-yl]-N-(1,2,2-trifluoroethyl)benzamide

2,6-dimethoxy-4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)benzimidazol-1-yl]-N-(1,2,2-trifluoroethyl)benzamide (PubChem CID 175573561) has the molecular formula C21H18F3N5O4 and a molecular weight of 461.40 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)benzimidazol-1-yl]-N-(1,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2,6-dimethoxy-4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)benzimidazol-1-yl]-N-(1,2,2-trifluoroethyl)benzamide
PubChem CID175573561
Molecular FormulaC21H18F3N5O4
Molecular Weight461.40 g/mol
Exact Mass461.13
IUPAC Name2,6-dimethoxy-4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)benzimidazol-1-yl]-N-(1,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(-n2cnc3cc(-c4noc(C)n4)ccc32)cc(OC)c1C(=O)NC(F)C(F)F
InChIInChI=1S/C21H18F3N5O4/c1-10-26-20(28-33-10)11-4-5-14-13(6-11)25-9-29(14)12-7-15(31-2)17(16(8-12)32-3)21(30)27-19(24)18(22)23/h4-9,18-19H,1-3H3,(H,27,30)
InChIKeyKZYVGYJUWOHXEB-UHFFFAOYSA-N
XLogP3.69
TPSA104.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethoxy-4-[5-(1-methylimidazol-2-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 151038963
methyl 1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazole-5-carboxylate
CID 154636374
4-[5-[6-(dimethylamino)-3-pyridinyl]benzimidazol-1-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 150717959
2,6-dimethoxy-4-[5-(3-methyl-1,2,4-triazol-1-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 154636345
(3S)-1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluoro-3-methylbutan-1-one
CID 158547193
3,4,5-trimethoxy-N-[1-(4-methylphenyl)benzimidazol-5-yl]benzamide
CID 1077763
azetidin-1-yl-[2,6-dimethoxy-4-[5-(5-methyl-1H-pyrazol-4-yl)benzimidazol-1-yl]phenyl]methanone
CID 155162795
1-[4-[5-[1-(azetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
CID 158904532
4-[2-methoxy-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzoic acid
CID 169094894
N-[1-[3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 22586339
3-(3-chloro-4-methoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 59007023
tert-butyl N-[[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]amino]carbamate
CID 154636333

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)benzimidazol-1-yl]-N-(1,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2,6-dimethoxy-4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)benzimidazol-1-yl]-N-(1,2,2-trifluoroethyl)benzamide (CID 175573561) is 2,6-dimethoxy-4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)benzimidazol-1-yl]-N-(1,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2,6-dimethoxy-4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)benzimidazol-1-yl]-N-(1,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2,6-dimethoxy-4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)benzimidazol-1-yl]-N-(1,2,2-trifluoroethyl)benzamide is COc1cc(-n2cnc3cc(-c4noc(C)n4)ccc32)cc(OC)c1C(=O)NC(F)C(F)F.
What is the InChIKey of 2,6-dimethoxy-4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)benzimidazol-1-yl]-N-(1,2,2-trifluoroethyl)benzamide?
The InChIKey is KZYVGYJUWOHXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O4/c1-10-26-20(28-33-10)11-4-5-14-13(6-11)25-9-29(14)12-7-15(31-2)17(16(8-12)32-3)21(30)27-19(24)18(22)23/h4-9,18-19H,1-3H3,(H,27,30).
What are the key properties of 2,6-dimethoxy-4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)benzimidazol-1-yl]-N-(1,2,2-trifluoroethyl)benzamide?
2,6-dimethoxy-4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)benzimidazol-1-yl]-N-(1,2,2-trifluoroethyl)benzamide has a molecular weight of 461.40 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)benzimidazol-1-yl]-N-(1,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 175573561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).