ethyl 3-[5-methyl-7-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

C22H25F3N6O4S — CID 46098443

About ethyl 3-[5-methyl-7-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

ethyl 3-[5-methyl-7-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 46098443) has the molecular formula C22H25F3N6O4S and a molecular weight of 526.54 g/mol. Its IUPAC name is ethyl 3-[5-methyl-7-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[5-methyl-7-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
• PubChem CID: 46098443
• Molecular Formula: C22H25F3N6O4S
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.16
• IUPAC Name: ethyl 3-[5-methyl-7-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
• SMILES: CCOC(=O)CCc1c(C)nc2ncnn2c1N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C22H25F3N6O4S/c1-3-35-19(32)9-8-18-15(2)28-21-26-14-27-31(21)20(18)29-10-12-30(13-11-29)36(33,34)17-6-4-16(5-7-17)22(23,24)25/h4-7,14H,3,8-13H2,1-2H3
• InChIKey: IKKMEDDIZINPDL-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 110.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-methyl-7-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?

The IUPAC name of ethyl 3-[5-methyl-7-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 46098443) is ethyl 3-[5-methyl-7-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

What is the SMILES notation for ethyl 3-[5-methyl-7-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?

The canonical SMILES for ethyl 3-[5-methyl-7-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is CCOC(=O)CCc1c(C)nc2ncnn2c1N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.

What is the InChIKey of ethyl 3-[5-methyl-7-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?

The InChIKey is IKKMEDDIZINPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O4S/c1-3-35-19(32)9-8-18-15(2)28-21-26-14-27-31(21)20(18)29-10-12-30(13-11-29)36(33,34)17-6-4-16(5-7-17)22(23,24)25/h4-7,14H,3,8-13H2,1-2H3.

What are the key properties of ethyl 3-[5-methyl-7-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?

ethyl 3-[5-methyl-7-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate has a molecular weight of 526.54 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-methyl-7-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 46098443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).