6-ethoxy-11-(4-iodophenyl)-4-piperazin-1-yl-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-pyrazol-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;1H-pyrazole

C50H45F6IN14O2S2 — CID 157164769

About 6-ethoxy-11-(4-iodophenyl)-4-piperazin-1-yl-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-pyrazol-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;1H-pyrazole

6-ethoxy-11-(4-iodophenyl)-4-piperazin-1-yl-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-pyrazol-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;1H-pyrazole (PubChem CID 157164769) has the molecular formula C50H45F6IN14O2S2 and a molecular weight of 1179.03 g/mol. Its IUPAC name is 6-ethoxy-11-(4-iodophenyl)-4-piperazin-1-yl-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-pyrazol-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;1H-pyrazole.

Molecular Properties

• Compound Name: 6-ethoxy-11-(4-iodophenyl)-4-piperazin-1-yl-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-pyrazol-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;1H-pyrazole
• PubChem CID: 157164769
• Molecular Formula: C50H45F6IN14O2S2
• Molecular Weight: 1179.03 g/mol
• Exact Mass: 1178.22
• IUPAC Name: 6-ethoxy-11-(4-iodophenyl)-4-piperazin-1-yl-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-pyrazol-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;1H-pyrazole
• SMILES: CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(-n4cccn4)cc3)cc(C(F)(F)F)c12.CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(I)cc3)cc(C(F)(F)F)c12.c1cn[nH]c1
• InChI: InChI=1S/C25H22F3N7OS.C22H19F3IN5OS.C3H4N2/c1-2-36-22-21-20(32-24(33-22)34-12-9-29-10-13-34)19-17(25(26,27)28)14-18(31-23(19)37-21)15-4-6-16(7-5-15)35-11-3-8-30-35;1-2-32-19-18-17(29-21(30-19)31-9-7-27-8-10-31)16-14(22(23,24)25)11-15(28-20(16)33-18)12-3-5-13(26)6-4-12;1-2-4-5-3-1/h3-8,11,14,29H,2,9-10,12-13H2,1H3;3-6,11,27H,2,7-10H2,1H3;1-3H,(H,4,5)
• InChIKey: AMTXZMFMSBQKTM-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 172.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.03
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-11-(4-iodophenyl)-4-piperazin-1-yl-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-pyrazol-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;1H-pyrazole?

The IUPAC name of 6-ethoxy-11-(4-iodophenyl)-4-piperazin-1-yl-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-pyrazol-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;1H-pyrazole (CID 157164769) is 6-ethoxy-11-(4-iodophenyl)-4-piperazin-1-yl-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-pyrazol-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;1H-pyrazole.

What is the SMILES notation for 6-ethoxy-11-(4-iodophenyl)-4-piperazin-1-yl-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-pyrazol-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;1H-pyrazole?

The canonical SMILES for 6-ethoxy-11-(4-iodophenyl)-4-piperazin-1-yl-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-pyrazol-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;1H-pyrazole is CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(-n4cccn4)cc3)cc(C(F)(F)F)c12.CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(I)cc3)cc(C(F)(F)F)c12.c1cn[nH]c1.

What is the InChIKey of 6-ethoxy-11-(4-iodophenyl)-4-piperazin-1-yl-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-pyrazol-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;1H-pyrazole?

The InChIKey is AMTXZMFMSBQKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7OS.C22H19F3IN5OS.C3H4N2/c1-2-36-22-21-20(32-24(33-22)34-12-9-29-10-13-34)19-17(25(26,27)28)14-18(31-23(19)37-21)15-4-6-16(7-5-15)35-11-3-8-30-35;1-2-32-19-18-17(29-21(30-19)31-9-7-27-8-10-31)16-14(22(23,24)25)11-15(28-20(16)33-18)12-3-5-13(26)6-4-12;1-2-4-5-3-1/h3-8,11,14,29H,2,9-10,12-13H2,1H3;3-6,11,27H,2,7-10H2,1H3;1-3H,(H,4,5).

What are the key properties of 6-ethoxy-11-(4-iodophenyl)-4-piperazin-1-yl-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-pyrazol-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;1H-pyrazole?

6-ethoxy-11-(4-iodophenyl)-4-piperazin-1-yl-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-pyrazol-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;1H-pyrazole has a molecular weight of 1179.03 g/mol, XLogP of 10.67, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethoxy-11-(4-iodophenyl)-4-piperazin-1-yl-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-pyrazol-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;1H-pyrazole is sourced from PubChem (CID 157164769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).