3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide

C22H22F3N7O2 — CID 166194884

About 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide (PubChem CID 166194884) has the molecular formula C22H22F3N7O2 and a molecular weight of 473.46 g/mol. Its IUPAC name is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide.

Molecular Properties

• Compound Name: 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide
• PubChem CID: 166194884
• Molecular Formula: C22H22F3N7O2
• Molecular Weight: 473.46 g/mol
• Exact Mass: 473.18
• IUPAC Name: 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide
• SMILES: Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1ccc2nc(C3CCCO3)[nH]c2c1
• InChI: InChI=1S/C22H22F3N7O2/c1-11-14(12(2)32-21(26-11)30-20(31-32)22(23,24)25)6-8-18(33)27-13-5-7-15-16(10-13)29-19(28-15)17-4-3-9-34-17/h5,7,10,17H,3-4,6,8-9H2,1-2H3,(H,27,33)(H,28,29)
• InChIKey: RGBUNKWJXIHCKW-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.46
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide?

The IUPAC name of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide (CID 166194884) is 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide.

What is the SMILES notation for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide?

The canonical SMILES for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide is Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)Nc1ccc2nc(C3CCCO3)[nH]c2c1.

What is the InChIKey of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide?

The InChIKey is RGBUNKWJXIHCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O2/c1-11-14(12(2)32-21(26-11)30-20(31-32)22(23,24)25)6-8-18(33)27-13-5-7-15-16(10-13)29-19(28-15)17-4-3-9-34-17/h5,7,10,17H,3-4,6,8-9H2,1-2H3,(H,27,33)(H,28,29).

What are the key properties of 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide?

3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide has a molecular weight of 473.46 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]propanamide is sourced from PubChem (CID 166194884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).