2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C18H15Br2F3N2O3 — CID 124713017

IUPAC2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15Br2F3N2O3/c19-14-9-5-10(15(14)20)13-12(9)16(27)25(17(13)28)6-11(26)24-8-3-1-2-7(4-8)18(21,22)23/h1-4,9-10,12-15H,5-6H2,(H,24,26)/t9-,10-,12-,13-,14+,15+/m1/s1
InChIKeyDEMWVQANCKHZPI-SLQSZJTJSA-N
MW524.13 g/mol
LogP3.42
Rot. Bonds3

About 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 124713017) has the molecular formula C18H15Br2F3N2O3 and a molecular weight of 524.13 g/mol. Its IUPAC name is 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID124713017
Molecular FormulaC18H15Br2F3N2O3
Molecular Weight524.13 g/mol
Exact Mass521.94
IUPAC Name2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C1=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15Br2F3N2O3/c19-14-9-5-10(15(14)20)13-12(9)16(27)25(17(13)28)6-11(26)24-8-3-1-2-7(4-8)18(21,22)23/h1-4,9-10,12-15H,5-6H2,(H,24,26)/t9-,10-,12-,13-,14+,15+/m1/s1
InChIKeyDEMWVQANCKHZPI-SLQSZJTJSA-N
XLogP3.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.13
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

2-[(1S,2S,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methylphenyl)acetamide
CID 98164690
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 124581719
2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 112779001
N-(3-chlorophenyl)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98260581
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-(3-methylphenyl)acetamide
CID 124714082
(1S,2S,6R,7R,8S,9R)-8,9-dibromo-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 21311397
(1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 23306673
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 113202064
2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2701790
2-[(4S)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2704225
2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)acetamide
CID 51406091
2-(4-hydroxypiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 31480654

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 124713017) is 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@H]2C1=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is DEMWVQANCKHZPI-SLQSZJTJSA-N. The full InChI is InChI=1S/C18H15Br2F3N2O3/c19-14-9-5-10(15(14)20)13-12(9)16(27)25(17(13)28)6-11(26)24-8-3-1-2-7(4-8)18(21,22)23/h1-4,9-10,12-15H,5-6H2,(H,24,26)/t9-,10-,12-,13-,14+,15+/m1/s1.
What are the key properties of 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 524.13 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 124713017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).