ethyl 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate

C26H33F3N6O4 — CID 126583012

IUPACethyl 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate
SMILESCCOC(=O)COC1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(C(F)(F)F)cc4)n3)CC2)CC1
InChIInChI=1S/C26H33F3N6O4/c1-2-38-24(37)17-39-21-9-7-20(8-10-21)31-23(36)16-34-11-13-35(14-12-34)25-32-22(15-30-33-25)18-3-5-19(6-4-18)26(27,28)29/h3-6,15,20-21H,2,7-14,16-17H2,1H3,(H,31,36)
InChIKeyYAZRYVKWQQDKAA-UHFFFAOYSA-N
MW550.58 g/mol
LogP2.69
Rot. Bonds9

About ethyl 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate

ethyl 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate (PubChem CID 126583012) has the molecular formula C26H33F3N6O4 and a molecular weight of 550.58 g/mol. Its IUPAC name is ethyl 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate
PubChem CID126583012
Molecular FormulaC26H33F3N6O4
Molecular Weight550.58 g/mol
Exact Mass550.25
IUPAC Nameethyl 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate
SMILESCCOC(=O)COC1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(C(F)(F)F)cc4)n3)CC2)CC1
InChIInChI=1S/C26H33F3N6O4/c1-2-38-24(37)17-39-21-9-7-20(8-10-21)31-23(36)16-34-11-13-35(14-12-34)25-32-22(15-30-33-25)18-3-5-19(6-4-18)26(27,28)29/h3-6,15,20-21H,2,7-14,16-17H2,1H3,(H,31,36)
InChIKeyYAZRYVKWQQDKAA-UHFFFAOYSA-N
XLogP2.69
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.58
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate?
The IUPAC name of ethyl 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate (CID 126583012) is ethyl 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate.
What is the SMILES notation for ethyl 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate?
The canonical SMILES for ethyl 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate is CCOC(=O)COC1CCC(NC(=O)CN2CCN(c3nncc(-c4ccc(C(F)(F)F)cc4)n3)CC2)CC1.
What is the InChIKey of ethyl 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate?
The InChIKey is YAZRYVKWQQDKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6O4/c1-2-38-24(37)17-39-21-9-7-20(8-10-21)31-23(36)16-34-11-13-35(14-12-34)25-32-22(15-30-33-25)18-3-5-19(6-4-18)26(27,28)29/h3-6,15,20-21H,2,7-14,16-17H2,1H3,(H,31,36).
What are the key properties of ethyl 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate?
ethyl 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate has a molecular weight of 550.58 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-[4-[5-[4-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl]piperazin-1-yl]acetyl]amino]cyclohexyl]oxyacetate is sourced from PubChem (CID 126583012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).