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

C21H19F3N6O3 — CID 154636345

IUPAC2,6-dimethoxy-4-[5-(3-methyl-1,2,4-triazol-1-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(-n2cnc3cc(-n4cnc(C)n4)ccc32)cc(OC)c1C(=O)NCC(F)(F)F
InChIInChI=1S/C21H19F3N6O3/c1-12-26-11-30(28-12)13-4-5-16-15(6-13)27-10-29(16)14-7-17(32-2)19(18(8-14)33-3)20(31)25-9-21(22,23)24/h4-8,10-11H,9H2,1-3H3,(H,25,31)
InChIKeyJUBAJQOSGDOLBB-UHFFFAOYSA-N
MW460.42 g/mol
LogP3.22
Rot. Bonds6

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

2,6-dimethoxy-4-[5-(3-methyl-1,2,4-triazol-1-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 154636345) has the molecular formula C21H19F3N6O3 and a molecular weight of 460.42 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[5-(3-methyl-1,2,4-triazol-1-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2,6-dimethoxy-4-[5-(3-methyl-1,2,4-triazol-1-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID154636345
Molecular FormulaC21H19F3N6O3
Molecular Weight460.42 g/mol
Exact Mass460.15
IUPAC Name2,6-dimethoxy-4-[5-(3-methyl-1,2,4-triazol-1-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOc1cc(-n2cnc3cc(-n4cnc(C)n4)ccc32)cc(OC)c1C(=O)NCC(F)(F)F
InChIInChI=1S/C21H19F3N6O3/c1-12-26-11-30(28-12)13-4-5-16-15(6-13)27-10-29(16)14-7-17(32-2)19(18(8-14)33-3)20(31)25-9-21(22,23)24/h4-8,10-11H,9H2,1-3H3,(H,25,31)
InChIKeyJUBAJQOSGDOLBB-UHFFFAOYSA-N
XLogP3.22
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[5-(3-methyl-1,2,4-triazol-1-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2,6-dimethoxy-4-[5-(3-methyl-1,2,4-triazol-1-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 154636345) is 2,6-dimethoxy-4-[5-(3-methyl-1,2,4-triazol-1-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2,6-dimethoxy-4-[5-(3-methyl-1,2,4-triazol-1-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2,6-dimethoxy-4-[5-(3-methyl-1,2,4-triazol-1-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide is COc1cc(-n2cnc3cc(-n4cnc(C)n4)ccc32)cc(OC)c1C(=O)NCC(F)(F)F.
What is the InChIKey of 2,6-dimethoxy-4-[5-(3-methyl-1,2,4-triazol-1-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is JUBAJQOSGDOLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O3/c1-12-26-11-30(28-12)13-4-5-16-15(6-13)27-10-29(16)14-7-17(32-2)19(18(8-14)33-3)20(31)25-9-21(22,23)24/h4-8,10-11H,9H2,1-3H3,(H,25,31).
What are the key properties of 2,6-dimethoxy-4-[5-(3-methyl-1,2,4-triazol-1-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide?
2,6-dimethoxy-4-[5-(3-methyl-1,2,4-triazol-1-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 460.42 g/mol, XLogP of 3.22, 6 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-(3-methyl-1,2,4-triazol-1-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 154636345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).