4-[6-ethoxy-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-hexaen-11-yl]benzamide

C23H21F3N6O2S — CID 87227632

IUPAC4-[6-ethoxy-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-hexaen-11-yl]benzamide
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(C(N)=O)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C23H21F3N6O2S/c1-2-34-20-18-17(30-22(31-20)32-9-7-28-8-10-32)16-14(23(24,25)26)11-15(29-21(16)35-18)12-3-5-13(6-4-12)19(27)33/h3-6,11,28H,2,7-10H2,1H3,(H2,27,33)
InChIKeyMYSMVYSUWCIRNS-UHFFFAOYSA-N
MW502.52 g/mol
LogP3.83
Rot. Bonds5

About 4-[6-ethoxy-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-hexaen-11-yl]benzamide

4-[6-ethoxy-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-hexaen-11-yl]benzamide (PubChem CID 87227632) has the molecular formula C23H21F3N6O2S and a molecular weight of 502.52 g/mol. Its IUPAC name is 4-[6-ethoxy-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-hexaen-11-yl]benzamide.

Molecular Properties

Compound Name4-[6-ethoxy-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-hexaen-11-yl]benzamide
PubChem CID87227632
Molecular FormulaC23H21F3N6O2S
Molecular Weight502.52 g/mol
Exact Mass502.14
IUPAC Name4-[6-ethoxy-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-hexaen-11-yl]benzamide
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(C(N)=O)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C23H21F3N6O2S/c1-2-34-20-18-17(30-22(31-20)32-9-7-28-8-10-32)16-14(23(24,25)26)11-15(29-21(16)35-18)12-3-5-13(6-4-12)19(27)33/h3-6,11,28H,2,7-10H2,1H3,(H2,27,33)
InChIKeyMYSMVYSUWCIRNS-UHFFFAOYSA-N
XLogP3.83
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[6-ethoxy-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-hexaen-11-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-ethoxy-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-hexaen-11-yl]benzamide?
The IUPAC name of 4-[6-ethoxy-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-hexaen-11-yl]benzamide (CID 87227632) is 4-[6-ethoxy-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-hexaen-11-yl]benzamide.
What is the SMILES notation for 4-[6-ethoxy-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-hexaen-11-yl]benzamide?
The canonical SMILES for 4-[6-ethoxy-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-hexaen-11-yl]benzamide is CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(C(N)=O)cc3)cc(C(F)(F)F)c12.
What is the InChIKey of 4-[6-ethoxy-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-hexaen-11-yl]benzamide?
The InChIKey is MYSMVYSUWCIRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2S/c1-2-34-20-18-17(30-22(31-20)32-9-7-28-8-10-32)16-14(23(24,25)26)11-15(29-21(16)35-18)12-3-5-13(6-4-12)19(27)33/h3-6,11,28H,2,7-10H2,1H3,(H2,27,33).
What are the key properties of 4-[6-ethoxy-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-hexaen-11-yl]benzamide?
4-[6-ethoxy-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-hexaen-11-yl]benzamide has a molecular weight of 502.52 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-ethoxy-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-hexaen-11-yl]benzamide is sourced from PubChem (CID 87227632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).