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

C25H19F3N2O3 — CID 98148827

IUPAC2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C25H19F3N2O3/c26-25(27,28)17-6-2-3-7-18(17)29-22(31)14-5-1-4-8-19(14)30-23(32)20-12-9-10-13(16-11-15(12)16)21(20)24(30)33/h1-10,12-13,15-16,20-21H,11H2,(H,29,31)/t12-,13+,15-,16-,20+,21-/m1/s1
InChIKeyFYXBUSSMZWGJKH-GGCCCZSWSA-N
MW452.43 g/mol
LogP4.52
Rot. Bonds3

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

2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(trifluoromethyl)phenyl]benzamide (PubChem CID 98148827) has the molecular formula C25H19F3N2O3 and a molecular weight of 452.43 g/mol. Its IUPAC name is 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(trifluoromethyl)phenyl]benzamide
PubChem CID98148827
Molecular FormulaC25H19F3N2O3
Molecular Weight452.43 g/mol
Exact Mass452.13
IUPAC Name2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O
InChIInChI=1S/C25H19F3N2O3/c26-25(27,28)17-6-2-3-7-18(17)29-22(31)14-5-1-4-8-19(14)30-23(32)20-12-9-10-13(16-11-15(12)16)21(20)24(30)33/h1-10,12-13,15-16,20-21H,11H2,(H,29,31)/t12-,13+,15-,16-,20+,21-/m1/s1
InChIKeyFYXBUSSMZWGJKH-GGCCCZSWSA-N
XLogP4.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 124713290
(2R)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 98279467
N-(3,4-dimethylphenyl)-2-[(1R,2R,6R,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 99719336
2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-methoxyphenyl)benzamide
CID 98148894
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethylphenyl)benzamide
CID 18153941
N-(2-ethylphenyl)-2-[(1S,2R,6S,7R)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 21176098
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
4-(2-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 3111626
phenacyl 2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124712503
N-(2,3-dimethylphenyl)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
CID 11947144
(1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124715203
[2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] 2-chlorobenzoate
CID 124716181

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(trifluoromethyl)phenyl]benzamide (CID 98148827) is 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccccc1C(F)(F)F)c1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O.
What is the InChIKey of 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(trifluoromethyl)phenyl]benzamide?
The InChIKey is FYXBUSSMZWGJKH-GGCCCZSWSA-N. The full InChI is InChI=1S/C25H19F3N2O3/c26-25(27,28)17-6-2-3-7-18(17)29-22(31)14-5-1-4-8-19(14)30-23(32)20-12-9-10-13(16-11-15(12)16)21(20)24(30)33/h1-10,12-13,15-16,20-21H,11H2,(H,29,31)/t12-,13+,15-,16-,20+,21-/m1/s1.
What are the key properties of 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(trifluoromethyl)phenyl]benzamide?
2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 452.43 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 98148827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).