(1R,2R,6S,7S,8S,10R)-4-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C26H20F3NO5 — CID 169217144

About (1R,2R,6S,7S,8S,10R)-4-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1R,2R,6S,7S,8S,10R)-4-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 169217144) has the molecular formula C26H20F3NO5 and a molecular weight of 483.44 g/mol. Its IUPAC name is (1R,2R,6S,7S,8S,10R)-4-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

• Compound Name: (1R,2R,6S,7S,8S,10R)-4-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• PubChem CID: 169217144
• Molecular Formula: C26H20F3NO5
• Molecular Weight: 483.44 g/mol
• Exact Mass: 483.13
• IUPAC Name: (1R,2R,6S,7S,8S,10R)-4-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
• SMILES: O=C(COc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@@H]45)[C@@H]3C2=O)cc1)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C26H20F3NO5/c27-26(28,29)35-16-5-1-13(2-6-16)21(31)12-34-15-7-3-14(4-8-15)30-24(32)22-17-9-10-18(20-11-19(17)20)23(22)25(30)33/h1-10,17-20,22-23H,11-12H2/t17-,18+,19+,20-,22-,23+
• InChIKey: ARDVGRYFFOJPAF-PATJUEJUSA-N
• XLogP: 4.40
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.44
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S,8S,10R)-4-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The IUPAC name of (1R,2R,6S,7S,8S,10R)-4-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 169217144) is (1R,2R,6S,7S,8S,10R)-4-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

What is the SMILES notation for (1R,2R,6S,7S,8S,10R)-4-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The canonical SMILES for (1R,2R,6S,7S,8S,10R)-4-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C(COc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@@H]45)[C@@H]3C2=O)cc1)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of (1R,2R,6S,7S,8S,10R)-4-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

The InChIKey is ARDVGRYFFOJPAF-PATJUEJUSA-N. The full InChI is InChI=1S/C26H20F3NO5/c27-26(28,29)35-16-5-1-13(2-6-16)21(31)12-34-15-7-3-14(4-8-15)30-24(32)22-17-9-10-18(20-11-19(17)20)23(22)25(30)33/h1-10,17-20,22-23H,11-12H2/t17-,18+,19+,20-,22-,23+.

What are the key properties of (1R,2R,6S,7S,8S,10R)-4-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?

(1R,2R,6S,7S,8S,10R)-4-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 483.44 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,6S,7S,8S,10R)-4-[4-[2-oxo-2-[4-(trifluoromethoxy)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 169217144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).