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

C22H21F3N2O3 — CID 124721124

IUPACN-[[(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
SMILESCCc1ccccc1N(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C1=O)C(=O)C(F)(F)F
InChIInChI=1S/C22H21F3N2O3/c1-2-11-5-3-4-6-16(11)26(21(30)22(23,24)25)10-27-19(28)17-12-7-8-13(15-9-14(12)15)18(17)20(27)29/h3-8,12-15,17-18H,2,9-10H2,1H3/t12-,13-,14-,15-,17-,18+/m0/s1
InChIKeyMRYOEHRLOWYCCK-OZINRZGZSA-N
MW418.42 g/mol
LogP3.15
Rot. Bonds4

About 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

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 (PubChem CID 124721124) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID124721124
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC NameN-[[(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
SMILESCCc1ccccc1N(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C1=O)C(=O)C(F)(F)F
InChIInChI=1S/C22H21F3N2O3/c1-2-11-5-3-4-6-16(11)26(21(30)22(23,24)25)10-27-19(28)17-12-7-8-13(15-9-14(12)15)18(17)20(27)29/h3-8,12-15,17-18H,2,9-10H2,1H3/t12-,13-,14-,15-,17-,18+/m0/s1
InChIKeyMRYOEHRLOWYCCK-OZINRZGZSA-N
XLogP3.15
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 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]-N-(2-ethylphenyl)acetamide
CID 124719495
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
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-(3-chloro-2-methylphenyl)-N-[[(1R,2S,6S,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 100808020
N-(3-chloro-2-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 124774010
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-(2,6-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-[[(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,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-[[(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
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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccccc1N(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C1=O)C(=O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is MRYOEHRLOWYCCK-OZINRZGZSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-2-11-5-3-4-6-16(11)26(21(30)22(23,24)25)10-27-19(28)17-12-7-8-13(15-9-14(12)15)18(17)20(27)29/h3-8,12-15,17-18H,2,9-10H2,1H3/t12-,13-,14-,15-,17-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 418.42 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124721124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).