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

C22H21F3N2O3 — CID 3840430

IUPACN-(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
SMILESCc1cc(C)cc(N(CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)C(=O)C(F)(F)F)c1
InChIInChI=1S/C22H21F3N2O3/c1-10-5-11(2)7-12(6-10)26(21(30)22(23,24)25)9-27-19(28)17-13-3-4-14(16-8-15(13)16)18(17)20(27)29/h3-7,13-18H,8-9H2,1-2H3
InChIKeyGEIPTPIPTRNSCC-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.21
Rot. Bonds3

About 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

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 (PubChem CID 3840430) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID3840430
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC NameN-(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
SMILESCc1cc(C)cc(N(CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)C(=O)C(F)(F)F)c1
InChIInChI=1S/C22H21F3N2O3/c1-10-5-11(2)7-12(6-10)26(21(30)22(23,24)25)9-27-19(28)17-13-3-4-14(16-8-15(13)16)18(17)20(27)29/h3-7,13-18H,8-9H2,1-2H3
InChIKeyGEIPTPIPTRNSCC-UHFFFAOYSA-N
XLogP3.21
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.21
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(N(CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)C(=O)C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is GEIPTPIPTRNSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-10-5-11(2)7-12(6-10)26(21(30)22(23,24)25)9-27-19(28)17-13-3-4-14(16-8-15(13)16)18(17)20(27)29/h3-7,13-18H,8-9H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 418.42 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3840430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).