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

C26H18ClF4NO4 — CID 169217078

IUPAC(1S,2S,6R,7R,8R,10S)-4-[4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-2-fluorophenyl]-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)c(F)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H18ClF4NO4/c27-18-5-1-11(7-17(18)26(29,30)31)21(33)10-36-12-2-6-20(19(28)8-12)32-24(34)22-13-3-4-14(16-9-15(13)16)23(22)25(32)35/h1-8,13-16,22-23H,9-10H2/t13-,14+,15+,16-,22-,23+
InChIKeyVPFLKDSGMADGNF-XMHVXGHXSA-N
MW519.88 g/mol
LogP5.32
Rot. Bonds5

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

(1S,2S,6R,7R,8R,10S)-4-[4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 169217078) has the molecular formula C26H18ClF4NO4 and a molecular weight of 519.88 g/mol. Its IUPAC name is (1S,2S,6R,7R,8R,10S)-4-[4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-2-fluorophenyl]-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-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID169217078
Molecular FormulaC26H18ClF4NO4
Molecular Weight519.88 g/mol
Exact Mass519.09
IUPAC Name(1S,2S,6R,7R,8R,10S)-4-[4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-2-fluorophenyl]-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)c(F)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C26H18ClF4NO4/c27-18-5-1-11(7-17(18)26(29,30)31)21(33)10-36-12-2-6-20(19(28)8-12)32-24(34)22-13-3-4-14(16-9-15(13)16)23(22)25(32)35/h1-8,13-16,22-23H,9-10H2/t13-,14+,15+,16-,22-,23+
InChIKeyVPFLKDSGMADGNF-XMHVXGHXSA-N
XLogP5.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.88
LogP ≤ 55.32
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'}

Analyze (1S,2S,6R,7R,8R,10S)-4-[4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R,8R,10S)-4-[4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-2-fluorophenyl]-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-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 169217078) is (1S,2S,6R,7R,8R,10S)-4-[4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-2-fluorophenyl]-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-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-2-fluorophenyl]-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-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-2-fluorophenyl]-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)c(F)c1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (1S,2S,6R,7R,8R,10S)-4-[4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is VPFLKDSGMADGNF-XMHVXGHXSA-N. The full InChI is InChI=1S/C26H18ClF4NO4/c27-18-5-1-11(7-17(18)26(29,30)31)21(33)10-36-12-2-6-20(19(28)8-12)32-24(34)22-13-3-4-14(16-9-15(13)16)23(22)25(32)35/h1-8,13-16,22-23H,9-10H2/t13-,14+,15+,16-,22-,23+.
What are the key properties of (1S,2S,6R,7R,8R,10S)-4-[4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2S,6R,7R,8R,10S)-4-[4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 519.88 g/mol, XLogP of 5.32, 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-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 169217078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).