N-[[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-ethoxyphenyl)-2,2,2-trifluoroacetamide

C22H21F3N2O4 — CID 98280259

IUPACN-[[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-ethoxyphenyl)-2,2,2-trifluoroacetamide
SMILESCCOc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N2O4/c1-2-31-12-5-3-11(4-6-12)26(21(30)22(23,24)25)10-27-19(28)17-13-7-8-14(16-9-15(13)16)18(17)20(27)29/h3-8,13-18H,2,9-10H2,1H3/t13-,14-,15-,16-,17+,18+/m1/s1
InChIKeyIKBUZJDGSJVNQY-WJQMWINMSA-N
MW434.41 g/mol
LogP2.99
Rot. Bonds5

About N-[[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-ethoxyphenyl)-2,2,2-trifluoroacetamide

N-[[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-ethoxyphenyl)-2,2,2-trifluoroacetamide (PubChem CID 98280259) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is N-[[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-ethoxyphenyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-ethoxyphenyl)-2,2,2-trifluoroacetamide
PubChem CID98280259
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC NameN-[[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-ethoxyphenyl)-2,2,2-trifluoroacetamide
SMILESCCOc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N2O4/c1-2-31-12-5-3-11(4-6-12)26(21(30)22(23,24)25)10-27-19(28)17-13-7-8-14(16-9-15(13)16)18(17)20(27)29/h3-8,13-18H,2,9-10H2,1H3/t13-,14-,15-,16-,17+,18+/m1/s1
InChIKeyIKBUZJDGSJVNQY-WJQMWINMSA-N
XLogP2.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 52.99
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 N-[[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-ethoxyphenyl)-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

N-[[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoro-N-(4-fluorophenyl)acetamide
CID 124720366
N-(3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2,2,2-trifluoroacetamide
CID 3840430
N-(3-chloro-4-methylphenyl)-N-[[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 124712736
N-(3-chloro-4-methylphenyl)-N-[[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 98106085
N-[[(1R,2S,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoro-N-(3-methylphenyl)acetamide
CID 100808012
N-[[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(2-ethylphenyl)-2,2,2-trifluoroacetamide
CID 124721124
N-(2,6-dimethylphenyl)-N-[[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 98106520
N-(3-chlorophenyl)-N-[[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 100807998
N-[[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoro-N-[3-(trifluoromethyl)phenyl]acetamide
CID 98106146
N-(2,4-dimethylphenyl)-N-[[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 124720913
N-(2,3-dimethylphenyl)-N-[[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 98106128
N-(2-chlorophenyl)-N-[[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 98106081

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-ethoxyphenyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-ethoxyphenyl)-2,2,2-trifluoroacetamide (CID 98280259) is N-[[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-ethoxyphenyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-ethoxyphenyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-ethoxyphenyl)-2,2,2-trifluoroacetamide is CCOc1ccc(N(CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)C(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-ethoxyphenyl)-2,2,2-trifluoroacetamide?
The InChIKey is IKBUZJDGSJVNQY-WJQMWINMSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-2-31-12-5-3-11(4-6-12)26(21(30)22(23,24)25)10-27-19(28)17-13-7-8-14(16-9-15(13)16)18(17)20(27)29/h3-8,13-18H,2,9-10H2,1H3/t13-,14-,15-,16-,17+,18+/m1/s1.
What are the key properties of N-[[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-ethoxyphenyl)-2,2,2-trifluoroacetamide?
N-[[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-ethoxyphenyl)-2,2,2-trifluoroacetamide has a molecular weight of 434.41 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-ethoxyphenyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 98280259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).