2-[[11-(2-imidazol-1-ylphenyl)-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-6-yl]oxy]ethanol

C25H22F3N7O2S — CID 66991777

IUPAC2-[[11-(2-imidazol-1-ylphenyl)-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-6-yl]oxy]ethanol
SMILESOCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccccc3-n3ccnc3)cc(C(F)(F)F)c12
InChIInChI=1S/C25H22F3N7O2S/c26-25(27,28)16-13-17(15-3-1-2-4-18(15)35-10-7-30-14-35)31-23-19(16)20-21(38-23)22(37-12-11-36)33-24(32-20)34-8-5-29-6-9-34/h1-4,7,10,13-14,29,36H,5-6,8-9,11-12H2
InChIKeyJQLZUZRSWBQFJB-UHFFFAOYSA-N
MW541.56 g/mol
LogP3.89
Rot. Bonds6

About 2-[[11-(2-imidazol-1-ylphenyl)-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-6-yl]oxy]ethanol

2-[[11-(2-imidazol-1-ylphenyl)-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-6-yl]oxy]ethanol (PubChem CID 66991777) has the molecular formula C25H22F3N7O2S and a molecular weight of 541.56 g/mol. Its IUPAC name is 2-[[11-(2-imidazol-1-ylphenyl)-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-6-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[11-(2-imidazol-1-ylphenyl)-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-6-yl]oxy]ethanol
PubChem CID66991777
Molecular FormulaC25H22F3N7O2S
Molecular Weight541.56 g/mol
Exact Mass541.15
IUPAC Name2-[[11-(2-imidazol-1-ylphenyl)-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-6-yl]oxy]ethanol
SMILESOCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccccc3-n3ccnc3)cc(C(F)(F)F)c12
InChIInChI=1S/C25H22F3N7O2S/c26-25(27,28)16-13-17(15-3-1-2-4-18(15)35-10-7-30-14-35)31-23-19(16)20-21(38-23)22(37-12-11-36)33-24(32-20)34-8-5-29-6-9-34/h1-4,7,10,13-14,29,36H,5-6,8-9,11-12H2
InChIKeyJQLZUZRSWBQFJB-UHFFFAOYSA-N
XLogP3.89
TPSA101.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[11-(2-imidazol-1-ylphenyl)-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-6-yl]oxy]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[11-(2-imidazol-1-ylphenyl)-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-6-yl]oxy]ethanol?
The IUPAC name of 2-[[11-(2-imidazol-1-ylphenyl)-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-6-yl]oxy]ethanol (CID 66991777) is 2-[[11-(2-imidazol-1-ylphenyl)-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-6-yl]oxy]ethanol.
What is the SMILES notation for 2-[[11-(2-imidazol-1-ylphenyl)-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-6-yl]oxy]ethanol?
The canonical SMILES for 2-[[11-(2-imidazol-1-ylphenyl)-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-6-yl]oxy]ethanol is OCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccccc3-n3ccnc3)cc(C(F)(F)F)c12.
What is the InChIKey of 2-[[11-(2-imidazol-1-ylphenyl)-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-6-yl]oxy]ethanol?
The InChIKey is JQLZUZRSWBQFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O2S/c26-25(27,28)16-13-17(15-3-1-2-4-18(15)35-10-7-30-14-35)31-23-19(16)20-21(38-23)22(37-12-11-36)33-24(32-20)34-8-5-29-6-9-34/h1-4,7,10,13-14,29,36H,5-6,8-9,11-12H2.
What are the key properties of 2-[[11-(2-imidazol-1-ylphenyl)-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-6-yl]oxy]ethanol?
2-[[11-(2-imidazol-1-ylphenyl)-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-6-yl]oxy]ethanol has a molecular weight of 541.56 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-(2-imidazol-1-ylphenyl)-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-6-yl]oxy]ethanol is sourced from PubChem (CID 66991777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).