4-oxo-N-[4-(trifluoromethyl)phenyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide

C20H15F3N2O2 — CID 30132534

IUPAC4-oxo-N-[4-(trifluoromethyl)phenyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cn2c3c(cccc3c1=O)CCC2
InChIInChI=1S/C20H15F3N2O2/c21-20(22,23)13-6-8-14(9-7-13)24-19(27)16-11-25-10-2-4-12-3-1-5-15(17(12)25)18(16)26/h1,3,5-9,11H,2,4,10H2,(H,24,27)
InChIKeyAHAPUPVPAACNIV-UHFFFAOYSA-N
MW372.35 g/mol
LogP4.22
Rot. Bonds2

About 4-oxo-N-[4-(trifluoromethyl)phenyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide

4-oxo-N-[4-(trifluoromethyl)phenyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide (PubChem CID 30132534) has the molecular formula C20H15F3N2O2 and a molecular weight of 372.35 g/mol. Its IUPAC name is 4-oxo-N-[4-(trifluoromethyl)phenyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[4-(trifluoromethyl)phenyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
PubChem CID30132534
Molecular FormulaC20H15F3N2O2
Molecular Weight372.35 g/mol
Exact Mass372.11
IUPAC Name4-oxo-N-[4-(trifluoromethyl)phenyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1cn2c3c(cccc3c1=O)CCC2
InChIInChI=1S/C20H15F3N2O2/c21-20(22,23)13-6-8-14(9-7-13)24-19(27)16-11-25-10-2-4-12-3-1-5-15(17(12)25)18(16)26/h1,3,5-9,11H,2,4,10H2,(H,24,27)
InChIKeyAHAPUPVPAACNIV-UHFFFAOYSA-N
XLogP4.22
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[4-(trifluoromethyl)phenyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide?
The IUPAC name of 4-oxo-N-[4-(trifluoromethyl)phenyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide (CID 30132534) is 4-oxo-N-[4-(trifluoromethyl)phenyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide.
What is the SMILES notation for 4-oxo-N-[4-(trifluoromethyl)phenyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide?
The canonical SMILES for 4-oxo-N-[4-(trifluoromethyl)phenyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)c1cn2c3c(cccc3c1=O)CCC2.
What is the InChIKey of 4-oxo-N-[4-(trifluoromethyl)phenyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide?
The InChIKey is AHAPUPVPAACNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2/c21-20(22,23)13-6-8-14(9-7-13)24-19(27)16-11-25-10-2-4-12-3-1-5-15(17(12)25)18(16)26/h1,3,5-9,11H,2,4,10H2,(H,24,27).
What are the key properties of 4-oxo-N-[4-(trifluoromethyl)phenyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide?
4-oxo-N-[4-(trifluoromethyl)phenyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide has a molecular weight of 372.35 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[4-(trifluoromethyl)phenyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide is sourced from PubChem (CID 30132534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).