ZBBZEKAUKPKGLT-IEBWSBKVSA-N

C₂₀H₂₁F₃N₂O₆S — CID 153321324

About ZBBZEKAUKPKGLT-IEBWSBKVSA-N

ZBBZEKAUKPKGLT-IEBWSBKVSA-N (PubChem CID 153321324) has the molecular formula C₂₀H₂₁F₃N₂O₆S and a molecular weight of 474.46 g/mol. Its IUPAC name is [(3aR,7aR)-7a-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone.

Molecular Properties

• Compound Name: ZBBZEKAUKPKGLT-IEBWSBKVSA-N
• PubChem CID: 153321324
• Molecular Formula: C₂₀H₂₁F₃N₂O₆S
• Molecular Weight: 474.46 g/mol
• Exact Mass: 474.11
• IUPAC Name: [(3aR,7aR)-7a-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone
• SMILES: COc1cc(C(=O)N2CC[C@]3(c4cscn4)OCO[C@@H]3C2)ccc1OCCOC(F)(F)F
• InChI: InChI=1S/C20H21F3N2O6S/c1-27-15-8-13(2-3-14(15)28-6-7-30-20(21,22)23)18(26)25-5-4-19(16-10-32-11-24-16)17(9-25)29-12-31-19/h2-3,8,10-11,17H,4-7,9,12H2,1H3/t17-,19-/m1/s1
• InChIKey: ZBBZEKAUKPKGLT-IEBWSBKVSA-N
• XLogP: 3.18
• TPSA: 79.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.46
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ZBBZEKAUKPKGLT-IEBWSBKVSA-N?

The IUPAC name of ZBBZEKAUKPKGLT-IEBWSBKVSA-N (CID 153321324) is [(3aR,7aR)-7a-(1,3-thiazol-4-yl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]methanone.

What is the SMILES notation for ZBBZEKAUKPKGLT-IEBWSBKVSA-N?

The canonical SMILES for ZBBZEKAUKPKGLT-IEBWSBKVSA-N is COc1cc(C(=O)N2CC[C@]3(c4cscn4)OCO[C@@H]3C2)ccc1OCCOC(F)(F)F.

What is the InChIKey of ZBBZEKAUKPKGLT-IEBWSBKVSA-N?

The InChIKey is ZBBZEKAUKPKGLT-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H21F3N2O6S/c1-27-15-8-13(2-3-14(15)28-6-7-30-20(21,22)23)18(26)25-5-4-19(16-10-32-11-24-16)17(9-25)29-12-31-19/h2-3,8,10-11,17H,4-7,9,12H2,1H3/t17-,19-/m1/s1.

What are the key properties of ZBBZEKAUKPKGLT-IEBWSBKVSA-N?

ZBBZEKAUKPKGLT-IEBWSBKVSA-N has a molecular weight of 474.46 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ZBBZEKAUKPKGLT-IEBWSBKVSA-N is sourced from PubChem (CID 153321324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153321324 — identifiers, structure, computed properties (public domain)

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