2-[4-[[1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]piperazin-1-yl]ethanol

C22H33F3N2O5 — CID 74968215

IUPAC2-[4-[[1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]piperazin-1-yl]ethanol
SMILESCC1CCC2C(CN3CCN(CCO)CC3)=C(C(F)(F)F)OC3OC4(C)CCC1C32OO4
InChIInChI=1S/C22H33F3N2O5/c1-14-3-4-17-15(13-27-9-7-26(8-10-27)11-12-28)18(22(23,24)25)29-19-21(17)16(14)5-6-20(2,30-19)31-32-21/h14,16-17,19,28H,3-13H2,1-2H3
InChIKeyUXOROFJDMQLTES-UHFFFAOYSA-N
MW462.51 g/mol
LogP2.66
Rot. Bonds4

About 2-[4-[[1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]piperazin-1-yl]ethanol

2-[4-[[1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]piperazin-1-yl]ethanol (PubChem CID 74968215) has the molecular formula C22H33F3N2O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-[4-[[1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]piperazin-1-yl]ethanol
PubChem CID74968215
Molecular FormulaC22H33F3N2O5
Molecular Weight462.51 g/mol
Exact Mass462.23
IUPAC Name2-[4-[[1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]piperazin-1-yl]ethanol
SMILESCC1CCC2C(CN3CCN(CCO)CC3)=C(C(F)(F)F)OC3OC4(C)CCC1C32OO4
InChIInChI=1S/C22H33F3N2O5/c1-14-3-4-17-15(13-27-9-7-26(8-10-27)11-12-28)18(22(23,24)25)29-19-21(17)16(14)5-6-20(2,30-19)31-32-21/h14,16-17,19,28H,3-13H2,1-2H3
InChIKeyUXOROFJDMQLTES-UHFFFAOYSA-N
XLogP2.66
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-[4-[[1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]piperazin-1-yl]ethanol with MolForge

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Related Compounds

(1S,5R,8S,12R,13R)-9-[[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methylsulfinylmethyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene
CID 59539365
(1R,5R,8S,12R,13R)-9-[[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methylsulfonylmethyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene
CID 158107183
N-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N'-[[(1S,5R,8S,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N,N'-dimethylpropane-1,3-diamine
CID 89166946
bis[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl] pentanedioate
CID 140555763
N,N-bis[[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]prop-2-yn-1-amine
CID 158424319
1-[2-[[(1S,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methoxy]ethyl]-4-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]piperazine
CID 88937115
9-ethyl-1,5-dimethyl-10-(trifluoromethyl)-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadec-9-ene
CID 91115827
2-N,5-N-bis[[(4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]thiophene-2,5-dicarboxamide
CID 140555749
bis[[(1S,4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl] pyridine-2,6-dicarboxylate
CID 59539368
(5R,8S,12R,13R)-N-[3-[[(5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carbonyl]amino]propyl]-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-ene-9-carboxamide
CID 140555789
[(1R,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl (1Z)-N-[(1S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethanimidate
CID 58318303
[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl [(1S,5R,8S,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl phenyl phosphate
CID 89166749

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[[1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]piperazin-1-yl]ethanol (CID 74968215) is 2-[4-[[1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[[1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]piperazin-1-yl]ethanol is CC1CCC2C(CN3CCN(CCO)CC3)=C(C(F)(F)F)OC3OC4(C)CCC1C32OO4.
What is the InChIKey of 2-[4-[[1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]piperazin-1-yl]ethanol?
The InChIKey is UXOROFJDMQLTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N2O5/c1-14-3-4-17-15(13-27-9-7-26(8-10-27)11-12-28)18(22(23,24)25)29-19-21(17)16(14)5-6-20(2,30-19)31-32-21/h14,16-17,19,28H,3-13H2,1-2H3.
What are the key properties of 2-[4-[[1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]piperazin-1-yl]ethanol?
2-[4-[[1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]piperazin-1-yl]ethanol has a molecular weight of 462.51 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 74968215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).