6-ethoxy-11-(4-methoxyphenyl)-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

C23H22F3N5O2S — CID 11554929

IUPAC6-ethoxy-11-(4-methoxyphenyl)-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
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(OC)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C23H22F3N5O2S/c1-3-33-20-19-18(29-22(30-20)31-10-8-27-9-11-31)17-15(23(24,25)26)12-16(28-21(17)34-19)13-4-6-14(32-2)7-5-13/h4-7,12,27H,3,8-11H2,1-2H3
InChIKeyVNHMPKDJAAONHQ-UHFFFAOYSA-N
MW489.52 g/mol
LogP4.74
Rot. Bonds5

About 6-ethoxy-11-(4-methoxyphenyl)-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-11-(4-methoxyphenyl)-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 (PubChem CID 11554929) has the molecular formula C23H22F3N5O2S and a molecular weight of 489.52 g/mol. Its IUPAC name is 6-ethoxy-11-(4-methoxyphenyl)-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.

Molecular Properties

Compound Name6-ethoxy-11-(4-methoxyphenyl)-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
PubChem CID11554929
Molecular FormulaC23H22F3N5O2S
Molecular Weight489.52 g/mol
Exact Mass489.14
IUPAC Name6-ethoxy-11-(4-methoxyphenyl)-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
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(OC)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C23H22F3N5O2S/c1-3-33-20-19-18(29-22(30-20)31-10-8-27-9-11-31)17-15(23(24,25)26)12-16(28-21(17)34-19)13-4-6-14(32-2)7-5-13/h4-7,12,27H,3,8-11H2,1-2H3
InChIKeyVNHMPKDJAAONHQ-UHFFFAOYSA-N
XLogP4.74
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-ethoxy-11-(4-methoxyphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-11-(4-methoxyphenyl)-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?
The IUPAC name of 6-ethoxy-11-(4-methoxyphenyl)-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 (CID 11554929) is 6-ethoxy-11-(4-methoxyphenyl)-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.
What is the SMILES notation for 6-ethoxy-11-(4-methoxyphenyl)-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?
The canonical SMILES for 6-ethoxy-11-(4-methoxyphenyl)-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 is CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(OC)cc3)cc(C(F)(F)F)c12.
What is the InChIKey of 6-ethoxy-11-(4-methoxyphenyl)-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?
The InChIKey is VNHMPKDJAAONHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2S/c1-3-33-20-19-18(29-22(30-20)31-10-8-27-9-11-31)17-15(23(24,25)26)12-16(28-21(17)34-19)13-4-6-14(32-2)7-5-13/h4-7,12,27H,3,8-11H2,1-2H3.
What are the key properties of 6-ethoxy-11-(4-methoxyphenyl)-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-11-(4-methoxyphenyl)-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 has a molecular weight of 489.52 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-11-(4-methoxyphenyl)-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 is sourced from PubChem (CID 11554929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).