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]benzonitrile

C23H19F3N6OS — CID 11627206

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]benzonitrile
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(C#N)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C23H19F3N6OS/c1-2-33-20-19-18(30-22(31-20)32-9-7-28-8-10-32)17-15(23(24,25)26)11-16(29-21(17)34-19)14-5-3-13(12-27)4-6-14/h3-6,11,28H,2,7-10H2,1H3
InChIKeyPZBYEKXNMPGOJI-UHFFFAOYSA-N
MW484.51 g/mol
LogP4.61
Rot. Bonds4

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]benzonitrile

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]benzonitrile (PubChem CID 11627206) has the molecular formula C23H19F3N6OS and a molecular weight of 484.51 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]benzonitrile.

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]benzonitrile
PubChem CID11627206
Molecular FormulaC23H19F3N6OS
Molecular Weight484.51 g/mol
Exact Mass484.13
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]benzonitrile
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(C#N)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C23H19F3N6OS/c1-2-33-20-19-18(30-22(31-20)32-9-7-28-8-10-32)17-15(23(24,25)26)11-16(29-21(17)34-19)14-5-3-13(12-27)4-6-14/h3-6,11,28H,2,7-10H2,1H3
InChIKeyPZBYEKXNMPGOJI-UHFFFAOYSA-N
XLogP4.61
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
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]benzonitrile 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]benzonitrile?
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]benzonitrile (CID 11627206) 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]benzonitrile.
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]benzonitrile?
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]benzonitrile is CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(C#N)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]benzonitrile?
The InChIKey is PZBYEKXNMPGOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6OS/c1-2-33-20-19-18(30-22(31-20)32-9-7-28-8-10-32)17-15(23(24,25)26)11-16(29-21(17)34-19)14-5-3-13(12-27)4-6-14/h3-6,11,28H,2,7-10H2,1H3.
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]benzonitrile?
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]benzonitrile has a molecular weight of 484.51 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 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]benzonitrile is sourced from PubChem (CID 11627206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).