6-ethoxy-4-piperazin-1-yl-11-(4-pyrrol-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

C26H23F3N6OS — CID 11584473

IUPAC6-ethoxy-4-piperazin-1-yl-11-(4-pyrrol-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
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(-n4cccc4)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C26H23F3N6OS/c1-2-36-23-22-21(32-25(33-23)35-13-9-30-10-14-35)20-18(26(27,28)29)15-19(31-24(20)37-22)16-5-7-17(8-6-16)34-11-3-4-12-34/h3-8,11-12,15,30H,2,9-10,13-14H2,1H3
InChIKeyCJISKCAQBZGTLB-UHFFFAOYSA-N
MW524.57 g/mol
LogP5.52
Rot. Bonds5

About 6-ethoxy-4-piperazin-1-yl-11-(4-pyrrol-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-pyrrol-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 11584473) has the molecular formula C26H23F3N6OS and a molecular weight of 524.57 g/mol. Its IUPAC name is 6-ethoxy-4-piperazin-1-yl-11-(4-pyrrol-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 Name6-ethoxy-4-piperazin-1-yl-11-(4-pyrrol-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 CID11584473
Molecular FormulaC26H23F3N6OS
Molecular Weight524.57 g/mol
Exact Mass524.16
IUPAC Name6-ethoxy-4-piperazin-1-yl-11-(4-pyrrol-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
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(-n4cccc4)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C26H23F3N6OS/c1-2-36-23-22-21(32-25(33-23)35-13-9-30-10-14-35)20-18(26(27,28)29)15-19(31-24(20)37-22)16-5-7-17(8-6-16)34-11-3-4-12-34/h3-8,11-12,15,30H,2,9-10,13-14H2,1H3
InChIKeyCJISKCAQBZGTLB-UHFFFAOYSA-N
XLogP5.52
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_G(4)', 'substructure': 'N/A'}

Analyze 6-ethoxy-4-piperazin-1-yl-11-(4-pyrrol-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-piperazin-1-yl-11-(4-pyrrol-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-pyrrol-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 11584473) is 6-ethoxy-4-piperazin-1-yl-11-(4-pyrrol-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-pyrrol-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-pyrrol-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(-n4cccc4)cc3)cc(C(F)(F)F)c12.
What is the InChIKey of 6-ethoxy-4-piperazin-1-yl-11-(4-pyrrol-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 CJISKCAQBZGTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6OS/c1-2-36-23-22-21(32-25(33-23)35-13-9-30-10-14-35)20-18(26(27,28)29)15-19(31-24(20)37-22)16-5-7-17(8-6-16)34-11-3-4-12-34/h3-8,11-12,15,30H,2,9-10,13-14H2,1H3.
What are the key properties of 6-ethoxy-4-piperazin-1-yl-11-(4-pyrrol-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-pyrrol-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 524.57 g/mol, XLogP of 5.52, 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-pyrrol-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 11584473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).