4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one

C21H17F6N3O3S — CID 4766350

About 4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one

4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one (PubChem CID 4766350) has the molecular formula C21H17F6N3O3S and a molecular weight of 505.44 g/mol. Its IUPAC name is 4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one.

Molecular Properties

• Compound Name: 4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
• PubChem CID: 4766350
• Molecular Formula: C21H17F6N3O3S
• Molecular Weight: 505.44 g/mol
• Exact Mass: 505.09
• IUPAC Name: 4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
• SMILES: COc1ccc(C2NC(=O)c3sc4nc(C(F)(F)F)cc(C)c4c3N2)cc1COCC(F)(F)F
• InChI: InChI=1S/C21H17F6N3O3S/c1-9-5-13(21(25,26)27)28-19-14(9)15-16(34-19)18(31)30-17(29-15)10-3-4-12(32-2)11(6-10)7-33-8-20(22,23)24/h3-6,17,29H,7-8H2,1-2H3,(H,30,31)
• InChIKey: MGRDYGOUTULETI-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.44
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?

The IUPAC name of 4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one (CID 4766350) is 4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one.

What is the SMILES notation for 4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?

The canonical SMILES for 4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one is COc1ccc(C2NC(=O)c3sc4nc(C(F)(F)F)cc(C)c4c3N2)cc1COCC(F)(F)F.

What is the InChIKey of 4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?

The InChIKey is MGRDYGOUTULETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O3S/c1-9-5-13(21(25,26)27)28-19-14(9)15-16(34-19)18(31)30-17(29-15)10-3-4-12(32-2)11(6-10)7-33-8-20(22,23)24/h3-6,17,29H,7-8H2,1-2H3,(H,30,31).

What are the key properties of 4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?

4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one has a molecular weight of 505.44 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one is sourced from PubChem (CID 4766350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).