N-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid

C26H28F3N5O5 — CID 155844554

About N-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid

N-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155844554) has the molecular formula C26H28F3N5O5 and a molecular weight of 547.53 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155844554
• Molecular Formula: C26H28F3N5O5
• Molecular Weight: 547.53 g/mol
• Exact Mass: 547.20
• IUPAC Name: N-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(NC(=O)c2nnc3n2CC2CN(Cc4cccc(OC)c4)CC2C3)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H27N5O3.C2HF3O2/c1-31-20-8-6-19(7-9-20)25-24(30)23-27-26-22-11-17-13-28(14-18(17)15-29(22)23)12-16-4-3-5-21(10-16)32-2;3-2(4,5)1(6)7/h3-10,17-18H,11-15H2,1-2H3,(H,25,30);(H,6,7)
• InChIKey: AAYSCIXAGFEXMH-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 118.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid (CID 155844554) is N-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc(NC(=O)c2nnc3n2CC2CN(Cc4cccc(OC)c4)CC2C3)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is AAYSCIXAGFEXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3.C2HF3O2/c1-31-20-8-6-19(7-9-20)25-24(30)23-27-26-22-11-17-13-28(14-18(17)15-29(22)23)12-16-4-3-5-21(10-16)32-2;3-2(4,5)1(6)7/h3-10,17-18H,11-15H2,1-2H3,(H,25,30);(H,6,7).

What are the key properties of N-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid?

N-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 547.53 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).