6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9,12-tetrazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide;2,2,2-trifluoroacetic acid

C22H21F6N5O6 — CID 172747961

About 6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9,12-tetrazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide;2,2,2-trifluoroacetic acid

6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9,12-tetrazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 172747961) has the molecular formula C22H21F6N5O6 and a molecular weight of 565.43 g/mol. Its IUPAC name is 6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9,12-tetrazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9,12-tetrazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 172747961
• Molecular Formula: C22H21F6N5O6
• Molecular Weight: 565.43 g/mol
• Exact Mass: 565.14
• IUPAC Name: 6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9,12-tetrazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN2CN(CC1)n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(O)c1C2=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H20F3N5O4.C2HF3O2/c1-25-2-4-26-10-27(5-3-25)28-9-13(17(29)18(30)16(28)20(26)32)19(31)24-8-12-14(22)6-11(21)7-15(12)23;3-2(4,5)1(6)7/h6-7,9,30H,2-5,8,10H2,1H3,(H,24,31);(H,6,7)
• InChIKey: JZDDBXDVBUDMNU-UHFFFAOYSA-N
• XLogP: 0.83
• TPSA: 135.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.43
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9,12-tetrazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9,12-tetrazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide;2,2,2-trifluoroacetic acid (CID 172747961) is 6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9,12-tetrazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9,12-tetrazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9,12-tetrazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide;2,2,2-trifluoroacetic acid is CN1CCN2CN(CC1)n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(O)c1C2=O.O=C(O)C(F)(F)F.

What is the InChIKey of 6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9,12-tetrazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is JZDDBXDVBUDMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O4.C2HF3O2/c1-25-2-4-26-10-27(5-3-25)28-9-13(17(29)18(30)16(28)20(26)32)19(31)24-8-12-14(22)6-11(21)7-15(12)23;3-2(4,5)1(6)7/h6-7,9,30H,2-5,8,10H2,1H3,(H,24,31);(H,6,7).

What are the key properties of 6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9,12-tetrazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide;2,2,2-trifluoroacetic acid?

6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9,12-tetrazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 565.43 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-hydroxy-12-methyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,9,12-tetrazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172747961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).