CID 118753509

Chembl3542413

Structural Information

Molecular Formula
C27H31F6N3O2
SMILES
CN(CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O)C(=O)[C@H](C2=CC=CC=C2)N3CCN(CC3)CC4CC4
InChI
InChI=1S/C27H31F6N3O2/c1-34(17-23(37)20-13-21(26(28,29)30)15-22(14-20)27(31,32)33)25(38)24(19-5-3-2-4-6-19)36-11-9-35(10-12-36)16-18-7-8-18/h2-6,13-15,18,23-24,37H,7-12,16-17H2,1H3/t23?,24-/m0/s1
InChIKey
BUXWWIVUXFTSCQ-CGAIIQECSA-N
Compound name
(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

543.23206 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.23934 210.0
[M+Na]+ 566.22128 212.0
[M+NH4]+ 561.26588 210.0
[M+K]+ 582.19522 211.0
[M-H]- 542.22478 209.8
[M+Na-2H]- 564.20673 211.8
[M]+ 543.23151 210.2
[M]- 543.23261 210.2
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.