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

C22H23F3N2O6 — CID 121387403

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

[(7aR)-2,2-dideuterio-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone (PubChem CID 121387403) has the molecular formula C22H23F3N2O6 and a molecular weight of 470.44 g/mol. Its IUPAC name is [(7aR)-2,2-dideuterio-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(7aR)-2,2-dideuterio-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
• PubChem CID: 121387403
• Molecular Formula: C22H23F3N2O6
• Molecular Weight: 470.44 g/mol
• Exact Mass: 470.16
• IUPAC Name: [(7aR)-2,2-dideuterio-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone
• SMILES: [2H]C1([2H])OC2CN(C(=O)c3ccc(OCCOC(F)(F)F)c(OC)n3)CC[C@]2(c2ccccc2)O1
• InChI: InChI=1S/C22H23F3N2O6/c1-29-19-17(30-11-12-32-22(23,24)25)8-7-16(26-19)20(28)27-10-9-21(15-5-3-2-4-6-15)18(13-27)31-14-33-21/h2-8,18H,9-14H2,1H3/t18?,21-/m1/s1/i14D2
• InChIKey: PGVQPNZEUADZBW-ULTFUSIESA-N
• XLogP: 3.12
• TPSA: 79.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.44
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
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 [(7aR)-2,2-dideuterio-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone?

The IUPAC name of [(7aR)-2,2-dideuterio-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone (CID 121387403) is [(7aR)-2,2-dideuterio-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone.

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

The canonical SMILES for [(7aR)-2,2-dideuterio-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone is [2H]C1([2H])OC2CN(C(=O)c3ccc(OCCOC(F)(F)F)c(OC)n3)CC[C@]2(c2ccccc2)O1.

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

The InChIKey is PGVQPNZEUADZBW-ULTFUSIESA-N. The full InChI is InChI=1S/C22H23F3N2O6/c1-29-19-17(30-11-12-32-22(23,24)25)8-7-16(26-19)20(28)27-10-9-21(15-5-3-2-4-6-15)18(13-27)31-14-33-21/h2-8,18H,9-14H2,1H3/t18?,21-/m1/s1/i14D2.

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

[(7aR)-2,2-dideuterio-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone has a molecular weight of 470.44 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(7aR)-2,2-dideuterio-7a-phenyl-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[6-methoxy-5-[2-(trifluoromethoxy)ethoxy]-2-pyridinyl]methanone is sourced from PubChem (CID 121387403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).