3-(2-methylbenzimidazol-1-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one

C22H22F3N7O — CID 46950424

About 3-(2-methylbenzimidazol-1-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one

3-(2-methylbenzimidazol-1-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one (PubChem CID 46950424) has the molecular formula C22H22F3N7O and a molecular weight of 457.46 g/mol. Its IUPAC name is 3-(2-methylbenzimidazol-1-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(2-methylbenzimidazol-1-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one
• PubChem CID: 46950424
• Molecular Formula: C22H22F3N7O
• Molecular Weight: 457.46 g/mol
• Exact Mass: 457.18
• IUPAC Name: 3-(2-methylbenzimidazol-1-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one
• SMILES: Cc1nc2ccccc2n1CCC(=O)N1CCC(c2ccnc3nc(C(F)(F)F)nn23)CC1
• InChI: InChI=1S/C22H22F3N7O/c1-14-27-16-4-2-3-5-18(16)31(14)13-9-19(33)30-11-7-15(8-12-30)17-6-10-26-21-28-20(22(23,24)25)29-32(17)21/h2-6,10,15H,7-9,11-13H2,1H3
• InChIKey: NPZHXCVHXVNUDY-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 81.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.46
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbenzimidazol-1-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one?

The IUPAC name of 3-(2-methylbenzimidazol-1-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one (CID 46950424) is 3-(2-methylbenzimidazol-1-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(2-methylbenzimidazol-1-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one?

The canonical SMILES for 3-(2-methylbenzimidazol-1-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one is Cc1nc2ccccc2n1CCC(=O)N1CCC(c2ccnc3nc(C(F)(F)F)nn23)CC1.

What is the InChIKey of 3-(2-methylbenzimidazol-1-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one?

The InChIKey is NPZHXCVHXVNUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O/c1-14-27-16-4-2-3-5-18(16)31(14)13-9-19(33)30-11-7-15(8-12-30)17-6-10-26-21-28-20(22(23,24)25)29-32(17)21/h2-6,10,15H,7-9,11-13H2,1H3.

What are the key properties of 3-(2-methylbenzimidazol-1-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one?

3-(2-methylbenzimidazol-1-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one has a molecular weight of 457.46 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methylbenzimidazol-1-yl)-1-[4-[2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 46950424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).