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

C26H19ClF3NO4 — CID 169217189

IUPAC(1S,2S,6R,7R,8R,10S)-4-[4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-2-oxoethoxy]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)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C26H19ClF3NO4/c27-14-8-12(7-13(9-14)26(28,29)30)21(32)11-35-16-3-1-15(2-4-16)31-24(33)22-17-5-6-18(20-10-19(17)20)23(22)25(31)34/h1-9,17-20,22-23H,10-11H2/t17-,18+,19+,20-,22-,23+
InChIKeyQOOPGRWEPGPYLI-PATJUEJUSA-N
MW501.89 g/mol
LogP5.18
Rot. Bonds5

About (1S,2S,6R,7R,8R,10S)-4-[4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-2-oxoethoxy]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-[3-chloro-5-(trifluoromethyl)phenyl]-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 169217189) has the molecular formula C26H19ClF3NO4 and a molecular weight of 501.89 g/mol. Its IUPAC name is (1S,2S,6R,7R,8R,10S)-4-[4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-2-oxoethoxy]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-[3-chloro-5-(trifluoromethyl)phenyl]-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID169217189
Molecular FormulaC26H19ClF3NO4
Molecular Weight501.89 g/mol
Exact Mass501.10
IUPAC Name(1S,2S,6R,7R,8R,10S)-4-[4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-2-oxoethoxy]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)c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C26H19ClF3NO4/c27-14-8-12(7-13(9-14)26(28,29)30)21(32)11-35-16-3-1-15(2-4-16)31-24(33)22-17-5-6-18(20-10-19(17)20)23(22)25(31)34/h1-9,17-20,22-23H,10-11H2/t17-,18+,19+,20-,22-,23+
InChIKeyQOOPGRWEPGPYLI-PATJUEJUSA-N
XLogP5.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.89
LogP ≤ 55.18
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-[3-chloro-5-(trifluoromethyl)phenyl]-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione with MolForge

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Related Compounds

(1S,2R,6R,7S,8R,10R)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124720773
(1S,2R,6R,7S,8R,10S)-4-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124720774
(1R,2R,6S,7S,8S,10R)-4-[4-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 169217178
(1S,2R,6R,7S,8R,10R)-4-(3-phenacyloxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124723375
(7R)-4-[4-[2-(3-chloro-4-fluorophenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 169217022
(1S,2R,6R,7S,8R,10S)-4-[3-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124719427
(1S,2S,6R,7R,8R,10S)-4-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-2-fluorophenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 169217102
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 124717645
(1R,2S,6S,7S,8S,10S)-4-[4-(4-chlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 7008639
(1S,2S,6R,7S,8R,10R)-4-[4-(4-chlorophenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124763894
(1R,2S,6S,7R,8S,10S)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98151169
(1S,2R,6R,7S,8R,10R)-4-[3-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124722555

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R,8R,10S)-4-[4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-2-oxoethoxy]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-[3-chloro-5-(trifluoromethyl)phenyl]-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 169217189) is (1S,2S,6R,7R,8R,10S)-4-[4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-2-oxoethoxy]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-[3-chloro-5-(trifluoromethyl)phenyl]-2-oxoethoxy]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-[3-chloro-5-(trifluoromethyl)phenyl]-2-oxoethoxy]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)c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of (1S,2S,6R,7R,8R,10S)-4-[4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is QOOPGRWEPGPYLI-PATJUEJUSA-N. The full InChI is InChI=1S/C26H19ClF3NO4/c27-14-8-12(7-13(9-14)26(28,29)30)21(32)11-35-16-3-1-15(2-4-16)31-24(33)22-17-5-6-18(20-10-19(17)20)23(22)25(31)34/h1-9,17-20,22-23H,10-11H2/t17-,18+,19+,20-,22-,23+.
What are the key properties of (1S,2S,6R,7R,8R,10S)-4-[4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-2-oxoethoxy]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-[3-chloro-5-(trifluoromethyl)phenyl]-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 501.89 g/mol, XLogP of 5.18, 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-[3-chloro-5-(trifluoromethyl)phenyl]-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 169217189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).