5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C19H14F3N3O2 — CID 4106531

IUPAC5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCc2nc3ccccn3c(=O)c2C1
InChIInChI=1S/C19H14F3N3O2/c20-19(21,22)13-5-3-4-12(10-13)17(26)24-9-7-15-14(11-24)18(27)25-8-2-1-6-16(25)23-15/h1-6,8,10H,7,9,11H2
InChIKeyRWMPGCHWYTWVEE-UHFFFAOYSA-N
MW373.33 g/mol
LogP2.91
Rot. Bonds1

About 5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 4106531) has the molecular formula C19H14F3N3O2 and a molecular weight of 373.33 g/mol. Its IUPAC name is 5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID4106531
Molecular FormulaC19H14F3N3O2
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC Name5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C(c1cccc(C(F)(F)F)c1)N1CCc2nc3ccccn3c(=O)c2C1
InChIInChI=1S/C19H14F3N3O2/c20-19(21,22)13-5-3-4-12(10-13)17(26)24-9-7-15-14(11-24)18(27)25-8-2-1-6-16(25)23-15/h1-6,8,10H,7,9,11H2
InChIKeyRWMPGCHWYTWVEE-UHFFFAOYSA-N
XLogP2.91
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 4106531) is 5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=C(c1cccc(C(F)(F)F)c1)N1CCc2nc3ccccn3c(=O)c2C1.
What is the InChIKey of 5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is RWMPGCHWYTWVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O2/c20-19(21,22)13-5-3-4-12(10-13)17(26)24-9-7-15-14(11-24)18(27)25-8-2-1-6-16(25)23-15/h1-6,8,10H,7,9,11H2.
What are the key properties of 5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 373.33 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethyl)benzoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 4106531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).