2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C26H23F3N10O2 — CID 177185068

About 2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 177185068) has the molecular formula C26H23F3N10O2 and a molecular weight of 564.53 g/mol. Its IUPAC name is 2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
• PubChem CID: 177185068
• Molecular Formula: C26H23F3N10O2
• Molecular Weight: 564.53 g/mol
• Exact Mass: 564.20
• IUPAC Name: 2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
• SMILES: Cn1cncc1-c1nc2cc(-c3cn(CC(=O)NCC(F)(F)F)nn3)ccc2n1-c1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C26H23F3N10O2/c1-35-14-30-10-22(35)24-32-17-8-15(18-11-38(34-33-18)12-23(40)31-13-26(27,28)29)4-6-19(17)39(24)16-5-7-20-21(9-16)37(3)25(41)36(20)2/h4-11,14H,12-13H2,1-3H3,(H,31,40)
• InChIKey: GNYGFQWCMUNMJD-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 122.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.53
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?

The IUPAC name of 2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 177185068) is 2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

What is the SMILES notation for 2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?

The canonical SMILES for 2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is Cn1cncc1-c1nc2cc(-c3cn(CC(=O)NCC(F)(F)F)nn3)ccc2n1-c1ccc2c(c1)n(C)c(=O)n2C.

What is the InChIKey of 2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?

The InChIKey is GNYGFQWCMUNMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N10O2/c1-35-14-30-10-22(35)24-32-17-8-15(18-11-38(34-33-18)12-23(40)31-13-26(27,28)29)4-6-19(17)39(24)16-5-7-20-21(9-16)37(3)25(41)36(20)2/h4-11,14H,12-13H2,1-3H3,(H,31,40).

What are the key properties of 2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?

2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 564.53 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-methylimidazol-4-yl)benzimidazol-5-yl]triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 177185068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).