4-amino-3-(3-methoxy-2,6-dimethylphenyl)-11-methyl-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carboxamide

C21H20F3N5O3 — CID 178110739

About 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-11-methyl-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carboxamide

4-amino-3-(3-methoxy-2,6-dimethylphenyl)-11-methyl-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carboxamide (PubChem CID 178110739) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-11-methyl-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carboxamide.

Molecular Properties

• Compound Name: 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-11-methyl-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carboxamide
• PubChem CID: 178110739
• Molecular Formula: C21H20F3N5O3
• Molecular Weight: 447.42 g/mol
• Exact Mass: 447.15
• IUPAC Name: 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-11-methyl-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carboxamide
• SMILES: COc1ccc(C)c(-n2c(N)c(C(N)=O)c3c(C(F)(F)F)nc4c(c32)C(=O)N(C)C4)c1C
• InChI: InChI=1S/C21H20F3N5O3/c1-8-5-6-11(32-4)9(2)15(8)29-16-12-10(7-28(3)20(12)31)27-17(21(22,23)24)13(16)14(18(29)25)19(26)30/h5-6H,7,25H2,1-4H3,(H2,26,30)
• InChIKey: DHIDYEJCYMKWOE-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 116.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.42
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-11-methyl-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carboxamide?

The IUPAC name of 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-11-methyl-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carboxamide (CID 178110739) is 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-11-methyl-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carboxamide.

What is the SMILES notation for 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-11-methyl-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carboxamide?

The canonical SMILES for 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-11-methyl-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carboxamide is COc1ccc(C)c(-n2c(N)c(C(N)=O)c3c(C(F)(F)F)nc4c(c32)C(=O)N(C)C4)c1C.

What is the InChIKey of 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-11-methyl-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carboxamide?

The InChIKey is DHIDYEJCYMKWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-8-5-6-11(32-4)9(2)15(8)29-16-12-10(7-28(3)20(12)31)27-17(21(22,23)24)13(16)14(18(29)25)19(26)30/h5-6H,7,25H2,1-4H3,(H2,26,30).

What are the key properties of 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-11-methyl-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carboxamide?

4-amino-3-(3-methoxy-2,6-dimethylphenyl)-11-methyl-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carboxamide has a molecular weight of 447.42 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-(3-methoxy-2,6-dimethylphenyl)-11-methyl-12-oxo-7-(trifluoromethyl)-3,8,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7-tetraene-5-carboxamide is sourced from PubChem (CID 178110739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).