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

C26H20F3NO4 — CID 169217085

IUPAC(1S,2S,6R,7R,8R,10S)-4-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=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(C(F)(F)F)cc1
InChIInChI=1S/C26H20F3NO4/c27-26(28,29)14-3-1-13(2-4-14)21(31)12-34-16-7-5-15(6-8-16)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+
InChIKeyNWLLFCSZNZQFIT-PATJUEJUSA-N
MW467.44 g/mol
LogP4.52
Rot. Bonds5

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

(1S,2S,6R,7R,8R,10S)-4-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 169217085) has the molecular formula C26H20F3NO4 and a molecular weight of 467.44 g/mol. Its IUPAC name is (1S,2S,6R,7R,8R,10S)-4-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R,8R,10S)-4-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID169217085
Molecular FormulaC26H20F3NO4
Molecular Weight467.44 g/mol
Exact Mass467.13
IUPAC Name(1S,2S,6R,7R,8R,10S)-4-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=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(C(F)(F)F)cc1
InChIInChI=1S/C26H20F3NO4/c27-26(28,29)14-3-1-13(2-4-14)21(31)12-34-16-7-5-15(6-8-16)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+
InChIKeyNWLLFCSZNZQFIT-PATJUEJUSA-N
XLogP4.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R,8R,10S)-4-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7R,8R,10S)-4-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 169217085) is (1S,2S,6R,7R,8R,10S)-4-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R,8R,10S)-4-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R,8R,10S)-4-[4-[2-oxo-2-[4-(trifluoromethyl)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(C(F)(F)F)cc1.
What is the InChIKey of (1S,2S,6R,7R,8R,10S)-4-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is NWLLFCSZNZQFIT-PATJUEJUSA-N. The full InChI is InChI=1S/C26H20F3NO4/c27-26(28,29)14-3-1-13(2-4-14)21(31)12-34-16-7-5-15(6-8-16)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 (1S,2S,6R,7R,8R,10S)-4-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2S,6R,7R,8R,10S)-4-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 467.44 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R,8R,10S)-4-[4-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 169217085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).