CID 3053367

3-pyridinecarboxylic acid, 2-((3-((trifluoromethyl)thio)phenyl)amino)-, 2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl ester, dihydrochloride

Structural Information

Molecular Formula
C26H24F6N4O2S
SMILES
C1CN(CCN1CCOC(=O)C2=C(N=CC=C2)NC3=CC(=CC=C3)SC(F)(F)F)C4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C26H24F6N4O2S/c27-25(28,29)18-4-1-6-20(16-18)36-12-10-35(11-13-36)14-15-38-24(37)22-8-3-9-33-23(22)34-19-5-2-7-21(17-19)39-26(30,31)32/h1-9,16-17H,10-15H2,(H,33,34)
InChIKey
HKMPZFKQVZYOEM-UHFFFAOYSA-N
Compound name
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[3-(trifluoromethylsulfanyl)anilino]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

570.1524 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.15968 209.6
[M+Na]+ 593.14162 214.2
[M+NH4]+ 588.18622 209.9
[M+K]+ 609.11556 208.8
[M-H]- 569.14512 206.2
[M+Na-2H]- 591.12707 212.6
[M]+ 570.15185 209.1
[M]- 570.15295 209.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.