2-(trifluoromethoxy)ethyl (2S,6S)-2,6-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate

C21H23F6N3O5S — CID 151899077

About 2-(trifluoromethoxy)ethyl (2S,6S)-2,6-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate

2-(trifluoromethoxy)ethyl (2S,6S)-2,6-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate (PubChem CID 151899077) has the molecular formula C21H23F6N3O5S and a molecular weight of 543.49 g/mol. Its IUPAC name is 2-(trifluoromethoxy)ethyl (2S,6S)-2,6-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-(trifluoromethoxy)ethyl (2S,6S)-2,6-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate
• PubChem CID: 151899077
• Molecular Formula: C21H23F6N3O5S
• Molecular Weight: 543.49 g/mol
• Exact Mass: 543.13
• IUPAC Name: 2-(trifluoromethoxy)ethyl (2S,6S)-2,6-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate
• SMILES: CNC(=O)c1csc2c(C(F)(F)F)cc(OC3C[C@H](C)N(C(=O)OCCOC(F)(F)F)[C@@H](C)C3)nc12
• InChI: InChI=1S/C21H23F6N3O5S/c1-10-6-12(7-11(2)30(10)19(32)33-4-5-34-21(25,26)27)35-15-8-14(20(22,23)24)17-16(29-15)13(9-36-17)18(31)28-3/h8-12H,4-7H2,1-3H3,(H,28,31)/t10-,11-/m0/s1
• InChIKey: SSJJFEXDAUJPMJ-QWRGUYRKSA-N
• XLogP: 4.97
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.49
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)ethyl (2S,6S)-2,6-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate?

The IUPAC name of 2-(trifluoromethoxy)ethyl (2S,6S)-2,6-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate (CID 151899077) is 2-(trifluoromethoxy)ethyl (2S,6S)-2,6-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for 2-(trifluoromethoxy)ethyl (2S,6S)-2,6-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for 2-(trifluoromethoxy)ethyl (2S,6S)-2,6-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate is CNC(=O)c1csc2c(C(F)(F)F)cc(OC3C[C@H](C)N(C(=O)OCCOC(F)(F)F)[C@@H](C)C3)nc12.

What is the InChIKey of 2-(trifluoromethoxy)ethyl (2S,6S)-2,6-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate?

The InChIKey is SSJJFEXDAUJPMJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C21H23F6N3O5S/c1-10-6-12(7-11(2)30(10)19(32)33-4-5-34-21(25,26)27)35-15-8-14(20(22,23)24)17-16(29-15)13(9-36-17)18(31)28-3/h8-12H,4-7H2,1-3H3,(H,28,31)/t10-,11-/m0/s1.

What are the key properties of 2-(trifluoromethoxy)ethyl (2S,6S)-2,6-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate?

2-(trifluoromethoxy)ethyl (2S,6S)-2,6-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate has a molecular weight of 543.49 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(trifluoromethoxy)ethyl (2S,6S)-2,6-dimethyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 151899077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).