6-ethoxy-11-[4-(2-methylimidazol-1-yl)phenyl]-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

C26H24F3N7OS — CID 59755163

IUPAC6-ethoxy-11-[4-(2-methylimidazol-1-yl)phenyl]-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(-n4ccnc4C)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C26H24F3N7OS/c1-3-37-23-22-21(33-25(34-23)35-11-8-30-9-12-35)20-18(26(27,28)29)14-19(32-24(20)38-22)16-4-6-17(7-5-16)36-13-10-31-15(36)2/h4-7,10,13-14,30H,3,8-9,11-12H2,1-2H3
InChIKeyDOXYTRMFRYOHPO-UHFFFAOYSA-N
MW539.59 g/mol
LogP5.23
Rot. Bonds5

About 6-ethoxy-11-[4-(2-methylimidazol-1-yl)phenyl]-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-(2-methylimidazol-1-yl)phenyl]-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 59755163) has the molecular formula C26H24F3N7OS and a molecular weight of 539.59 g/mol. Its IUPAC name is 6-ethoxy-11-[4-(2-methylimidazol-1-yl)phenyl]-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-(2-methylimidazol-1-yl)phenyl]-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 CID59755163
Molecular FormulaC26H24F3N7OS
Molecular Weight539.59 g/mol
Exact Mass539.17
IUPAC Name6-ethoxy-11-[4-(2-methylimidazol-1-yl)phenyl]-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(-n4ccnc4C)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C26H24F3N7OS/c1-3-37-23-22-21(33-25(34-23)35-11-8-30-9-12-35)20-18(26(27,28)29)14-19(32-24(20)38-22)16-4-6-17(7-5-16)36-13-10-31-15(36)2/h4-7,10,13-14,30H,3,8-9,11-12H2,1-2H3
InChIKeyDOXYTRMFRYOHPO-UHFFFAOYSA-N
XLogP5.23
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-ethoxy-11-[4-(2-methylimidazol-1-yl)phenyl]-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-(2-methylimidazol-1-yl)phenyl]-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-(2-methylimidazol-1-yl)phenyl]-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 59755163) is 6-ethoxy-11-[4-(2-methylimidazol-1-yl)phenyl]-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-(2-methylimidazol-1-yl)phenyl]-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-(2-methylimidazol-1-yl)phenyl]-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(-n4ccnc4C)cc3)cc(C(F)(F)F)c12.
What is the InChIKey of 6-ethoxy-11-[4-(2-methylimidazol-1-yl)phenyl]-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 DOXYTRMFRYOHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N7OS/c1-3-37-23-22-21(33-25(34-23)35-11-8-30-9-12-35)20-18(26(27,28)29)14-19(32-24(20)38-22)16-4-6-17(7-5-16)36-13-10-31-15(36)2/h4-7,10,13-14,30H,3,8-9,11-12H2,1-2H3.
What are the key properties of 6-ethoxy-11-[4-(2-methylimidazol-1-yl)phenyl]-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-(2-methylimidazol-1-yl)phenyl]-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 539.59 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-11-[4-(2-methylimidazol-1-yl)phenyl]-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 59755163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).