[(7aR)-7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-ethoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone

C21H24F3N3O6S — CID 121387351

About [(7aR)-7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-ethoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone

[(7aR)-7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-ethoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone (PubChem CID 121387351) has the molecular formula C21H24F3N3O6S and a molecular weight of 503.50 g/mol. Its IUPAC name is [(7aR)-7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-ethoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(7aR)-7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-ethoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
• PubChem CID: 121387351
• Molecular Formula: C21H24F3N3O6S
• Molecular Weight: 503.50 g/mol
• Exact Mass: 503.13
• IUPAC Name: [(7aR)-7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-ethoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
• SMILES: CCOc1nc(C(=O)N2CC[C@]3(c4csc(C)n4)OCOC3C2)ccc1OCCOC(F)(F)F
• InChI: InChI=1S/C21H24F3N3O6S/c1-3-29-18-15(30-8-9-32-21(22,23)24)5-4-14(26-18)19(28)27-7-6-20(16-11-34-13(2)25-16)17(10-27)31-12-33-20/h4-5,11,17H,3,6-10,12H2,1-2H3/t17?,20-/m1/s1
• InChIKey: BANQPVLZPGBWLJ-UUSAFJCLSA-N
• XLogP: 3.27
• TPSA: 92.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.50
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7aR)-7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-ethoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone?

The IUPAC name of [(7aR)-7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-ethoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone (CID 121387351) is [(7aR)-7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-ethoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone.

What is the SMILES notation for [(7aR)-7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-ethoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone?

The canonical SMILES for [(7aR)-7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-ethoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone is CCOc1nc(C(=O)N2CC[C@]3(c4csc(C)n4)OCOC3C2)ccc1OCCOC(F)(F)F.

What is the InChIKey of [(7aR)-7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-ethoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone?

The InChIKey is BANQPVLZPGBWLJ-UUSAFJCLSA-N. The full InChI is InChI=1S/C21H24F3N3O6S/c1-3-29-18-15(30-8-9-32-21(22,23)24)5-4-14(26-18)19(28)27-7-6-20(16-11-34-13(2)25-16)17(10-27)31-12-33-20/h4-5,11,17H,3,6-10,12H2,1-2H3/t17?,20-/m1/s1.

What are the key properties of [(7aR)-7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-ethoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone?

[(7aR)-7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-ethoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone has a molecular weight of 503.50 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(7aR)-7a-(2-methyl-1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-ethoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone is sourced from PubChem (CID 121387351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).