7-[3-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

C23H18F6N6O2S — CID 46087745

IUPAC7-[3-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2nc3nccc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
InChIInChI=1S/C23H18F6N6O2S/c24-22(25,26)16-4-1-3-15(13-16)19-7-8-30-20-31-21(32-35(19)20)33-9-11-34(12-10-33)38(36,37)18-6-2-5-17(14-18)23(27,28)29/h1-8,13-14H,9-12H2
InChIKeyXUQIYAPSDNXULV-UHFFFAOYSA-N
MW556.49 g/mol
LogP4.34
Rot. Bonds4

About 7-[3-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

7-[3-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 46087745) has the molecular formula C23H18F6N6O2S and a molecular weight of 556.49 g/mol. Its IUPAC name is 7-[3-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name7-[3-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID46087745
Molecular FormulaC23H18F6N6O2S
Molecular Weight556.49 g/mol
Exact Mass556.11
IUPAC Name7-[3-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2nc3nccc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
InChIInChI=1S/C23H18F6N6O2S/c24-22(25,26)16-4-1-3-15(13-16)19-7-8-30-20-31-21(32-35(19)20)33-9-11-34(12-10-33)38(36,37)18-6-2-5-17(14-18)23(27,28)29/h1-8,13-14H,9-12H2
InChIKeyXUQIYAPSDNXULV-UHFFFAOYSA-N
XLogP4.34
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.49
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-butylphenyl)sulfonylpiperazin-1-yl]-7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46094424
7-(3,4-dichlorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46092965
(2,3,4,5,6-pentafluorophenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092841
2-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46087746
(2-methylphenyl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092746
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-7-(3,4-dichlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46087716
2-(2-methoxyethoxy)-1-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 46092791
4-(4-chlorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 56696039
[2-fluoro-4-(trifluoromethyl)phenyl]-[4-[7-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092739
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 46082049
(6-chloro-4H-chromen-3-yl)-[4-[7-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 46092878
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenyl]pyrimidine
CID 46081977

Frequently Asked Questions

What is the IUPAC name of 7-[3-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 7-[3-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 46087745) is 7-[3-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 7-[3-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 7-[3-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2nc3nccc(-c4cccc(C(F)(F)F)c4)n3n2)CC1.
What is the InChIKey of 7-[3-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is XUQIYAPSDNXULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6N6O2S/c24-22(25,26)16-4-1-3-15(13-16)19-7-8-30-20-31-21(32-35(19)20)33-9-11-34(12-10-33)38(36,37)18-6-2-5-17(14-18)23(27,28)29/h1-8,13-14H,9-12H2.
What are the key properties of 7-[3-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
7-[3-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 556.49 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(trifluoromethyl)phenyl]-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 46087745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).