1-[6-benzyl-9-[3-(trifluoromethyl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one

C32H36F3N3O2 — CID 110074575

About 1-[6-benzyl-9-[3-(trifluoromethyl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one

1-[6-benzyl-9-[3-(trifluoromethyl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one (PubChem CID 110074575) has the molecular formula C32H36F3N3O2 and a molecular weight of 551.65 g/mol. Its IUPAC name is 1-[6-benzyl-9-[3-(trifluoromethyl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[6-benzyl-9-[3-(trifluoromethyl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
• PubChem CID: 110074575
• Molecular Formula: C32H36F3N3O2
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.28
• IUPAC Name: 1-[6-benzyl-9-[3-(trifluoromethyl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2cccc(C(F)(F)F)c2)Cc2ccccc21
• InChI: InChI=1S/C32H36F3N3O2/c1-24(2)20-30(39)38-17-9-16-36(22-25-10-4-3-5-11-25)18-19-37(23-27-12-6-7-15-29(27)38)31(40)26-13-8-14-28(21-26)32(33,34)35/h3-8,10-15,21,24H,9,16-20,22-23H2,1-2H3
• InChIKey: KCEPHEOSBVYNJQ-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[6-benzyl-9-[3-(trifluoromethyl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[6-benzyl-9-[3-(trifluoromethyl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one (CID 110074575) is 1-[6-benzyl-9-[3-(trifluoromethyl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[6-benzyl-9-[3-(trifluoromethyl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[6-benzyl-9-[3-(trifluoromethyl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCCN(Cc2ccccc2)CCN(C(=O)c2cccc(C(F)(F)F)c2)Cc2ccccc21.

What is the InChIKey of 1-[6-benzyl-9-[3-(trifluoromethyl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?

The InChIKey is KCEPHEOSBVYNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N3O2/c1-24(2)20-30(39)38-17-9-16-36(22-25-10-4-3-5-11-25)18-19-37(23-27-12-6-7-15-29(27)38)31(40)26-13-8-14-28(21-26)32(33,34)35/h3-8,10-15,21,24H,9,16-20,22-23H2,1-2H3.

What are the key properties of 1-[6-benzyl-9-[3-(trifluoromethyl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one?

1-[6-benzyl-9-[3-(trifluoromethyl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one has a molecular weight of 551.65 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-benzyl-9-[3-(trifluoromethyl)benzoyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 110074575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).