6-ethoxy-4-piperazin-1-yl-11-(4-piperidin-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C27H29F3N6OS — CID 11562929

About 6-ethoxy-4-piperazin-1-yl-11-(4-piperidin-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

6-ethoxy-4-piperazin-1-yl-11-(4-piperidin-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 11562929) has the molecular formula C27H29F3N6OS and a molecular weight of 542.63 g/mol. Its IUPAC name is 6-ethoxy-4-piperazin-1-yl-11-(4-piperidin-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 6-ethoxy-4-piperazin-1-yl-11-(4-piperidin-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 11562929
• Molecular Formula: C27H29F3N6OS
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.21
• IUPAC Name: 6-ethoxy-4-piperazin-1-yl-11-(4-piperidin-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(N4CCCCC4)cc3)cc(C(F)(F)F)c12
• InChI: InChI=1S/C27H29F3N6OS/c1-2-37-24-23-22(33-26(34-24)36-14-10-31-11-15-36)21-19(27(28,29)30)16-20(32-25(21)38-23)17-6-8-18(9-7-17)35-12-4-3-5-13-35/h6-9,16,31H,2-5,10-15H2,1H3
• InChIKey: LHFOFKKFRGQAEP-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-piperazin-1-yl-11-(4-piperidin-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 6-ethoxy-4-piperazin-1-yl-11-(4-piperidin-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 11562929) is 6-ethoxy-4-piperazin-1-yl-11-(4-piperidin-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 6-ethoxy-4-piperazin-1-yl-11-(4-piperidin-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 6-ethoxy-4-piperazin-1-yl-11-(4-piperidin-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(N4CCCCC4)cc3)cc(C(F)(F)F)c12.

What is the InChIKey of 6-ethoxy-4-piperazin-1-yl-11-(4-piperidin-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is LHFOFKKFRGQAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6OS/c1-2-37-24-23-22(33-26(34-24)36-14-10-31-11-15-36)21-19(27(28,29)30)16-20(32-25(21)38-23)17-6-8-18(9-7-17)35-12-4-3-5-13-35/h6-9,16,31H,2-5,10-15H2,1H3.

What are the key properties of 6-ethoxy-4-piperazin-1-yl-11-(4-piperidin-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

6-ethoxy-4-piperazin-1-yl-11-(4-piperidin-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 542.63 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethoxy-4-piperazin-1-yl-11-(4-piperidin-1-ylphenyl)-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 11562929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).