N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(trifluoromethyl)phenyl]acetamide

C18H15F3N2O3 — CID 68545729

IUPACN-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O3/c1-8(24)22-12-5-11(18(19,20)21)6-13(7-12)23-16(25)14-9-2-3-10(4-9)15(14)17(23)26/h2-3,5-7,9-10,14-15H,4H2,1H3,(H,22,24)
InChIKeyUHNJFVZJINLCCZ-UHFFFAOYSA-N
MW364.32 g/mol
LogP2.98
Rot. Bonds2

About N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(trifluoromethyl)phenyl]acetamide

N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 68545729) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(trifluoromethyl)phenyl]acetamide
PubChem CID68545729
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC NameN-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O3/c1-8(24)22-12-5-11(18(19,20)21)6-13(7-12)23-16(25)14-9-2-3-10(4-9)15(14)17(23)26/h2-3,5-7,9-10,14-15H,4H2,1H3,(H,22,24)
InChIKeyUHNJFVZJINLCCZ-UHFFFAOYSA-N
XLogP2.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 52.98
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'}

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Related Compounds

N-[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]acetamide
CID 6544821
(1R,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21239547
N-[3,5-bis(trifluoromethyl)phenyl]-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 5140330
N-[2-chloro-5-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]acetamide
CID 22575108
5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzene-1,3-dicarboxylic acid
CID 2832551
3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 99733602
(1S,2S,6R,7R)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 812183
(1R,2R,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1351973
methyl N-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]carbamate
CID 98607615
4-(4-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3094949
4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22014834
N-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]propanamide
CID 56795409

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(trifluoromethyl)phenyl]acetamide (CID 68545729) is N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(trifluoromethyl)phenyl]acetamide is CC(=O)Nc1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is UHNJFVZJINLCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3/c1-8(24)22-12-5-11(18(19,20)21)6-13(7-12)23-16(25)14-9-2-3-10(4-9)15(14)17(23)26/h2-3,5-7,9-10,14-15H,4H2,1H3,(H,22,24).
What are the key properties of N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(trifluoromethyl)phenyl]acetamide?
N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 364.32 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 68545729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).