N-[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 87227945

IUPACN-[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(NC(=O)c3ccccc3)cc(C(F)(F)F)c12
InChIInChI=1S/C23H21F3N6O2S/c1-2-34-20-18-17(30-22(31-20)32-10-8-27-9-11-32)16-14(23(24,25)26)12-15(29-21(16)35-18)28-19(33)13-6-4-3-5-7-13/h3-7,12,27H,2,8-11H2,1H3,(H,28,29,33)
InChIKeyQVRLFKYZKALXSU-UHFFFAOYSA-N
MW502.52 g/mol
LogP4.32
Rot. Bonds5

About N-[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

N-[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 87227945) has the molecular formula C23H21F3N6O2S and a molecular weight of 502.52 g/mol. Its IUPAC name is N-[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 NameN-[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 CID87227945
Molecular FormulaC23H21F3N6O2S
Molecular Weight502.52 g/mol
Exact Mass502.14
IUPAC NameN-[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(NC(=O)c3ccccc3)cc(C(F)(F)F)c12
InChIInChI=1S/C23H21F3N6O2S/c1-2-34-20-18-17(30-22(31-20)32-10-8-27-9-11-32)16-14(23(24,25)26)12-15(29-21(16)35-18)28-19(33)13-6-4-3-5-7-13/h3-7,12,27H,2,8-11H2,1H3,(H,28,29,33)
InChIKeyQVRLFKYZKALXSU-UHFFFAOYSA-N
XLogP4.32
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[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 N-[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 N-[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 87227945) is N-[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 N-[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 N-[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(NC(=O)c3ccccc3)cc(C(F)(F)F)c12.
What is the InChIKey of N-[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 QVRLFKYZKALXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2S/c1-2-34-20-18-17(30-22(31-20)32-10-8-27-9-11-32)16-14(23(24,25)26)12-15(29-21(16)35-18)28-19(33)13-6-4-3-5-7-13/h3-7,12,27H,2,8-11H2,1H3,(H,28,29,33).
What are the key properties of N-[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?
N-[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 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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 87227945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).