2-(4-fluorophenyl)-1-[4-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]ethanone

C22H19F4N3O2S — CID 55657560

About 2-(4-fluorophenyl)-1-[4-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]ethanone

2-(4-fluorophenyl)-1-[4-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]ethanone (PubChem CID 55657560) has the molecular formula C22H19F4N3O2S and a molecular weight of 465.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-1-[4-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]ethanone
• PubChem CID: 55657560
• Molecular Formula: C22H19F4N3O2S
• Molecular Weight: 465.47 g/mol
• Exact Mass: 465.11
• IUPAC Name: 2-(4-fluorophenyl)-1-[4-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]ethanone
• SMILES: Cc1c(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)sc2nc(C(F)(F)F)ccc12
• InChI: InChI=1S/C22H19F4N3O2S/c1-13-16-6-7-17(22(24,25)26)27-20(16)32-19(13)21(31)29-10-8-28(9-11-29)18(30)12-14-2-4-15(23)5-3-14/h2-7H,8-12H2,1H3
• InChIKey: XZVGOAONJDYAEZ-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 53.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.47
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[4-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(4-fluorophenyl)-1-[4-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]ethanone (CID 55657560) is 2-(4-fluorophenyl)-1-[4-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(4-fluorophenyl)-1-[4-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(4-fluorophenyl)-1-[4-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]ethanone is Cc1c(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)sc2nc(C(F)(F)F)ccc12.

What is the InChIKey of 2-(4-fluorophenyl)-1-[4-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]ethanone?

The InChIKey is XZVGOAONJDYAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O2S/c1-13-16-6-7-17(22(24,25)26)27-20(16)32-19(13)21(31)29-10-8-28(9-11-29)18(30)12-14-2-4-15(23)5-3-14/h2-7H,8-12H2,1H3.

What are the key properties of 2-(4-fluorophenyl)-1-[4-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]ethanone?

2-(4-fluorophenyl)-1-[4-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 465.47 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-1-[4-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55657560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).