CID 516206

Chembl172436

Structural Information

Molecular Formula
C36H43F7N4O2
SMILES
CC[C@H](C)[C@H](C(=O)O)N1C[C@@H]([C@H](C1)C2=CC(=CC=C2)F)CN3CCC(CC3)C4=CC(=NN4CC)CC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C36H43F7N4O2/c1-4-22(3)33(34(48)49)46-20-26(31(21-46)25-7-6-8-29(37)16-25)19-45-11-9-24(10-12-45)32-18-30(44-47(32)5-2)15-23-13-27(35(38,39)40)17-28(14-23)36(41,42)43/h6-8,13-14,16-18,22,24,26,31,33H,4-5,9-12,15,19-21H2,1-3H3,(H,48,49)/t22-,26-,31+,33+/m0/s1
InChIKey
WSCADJXHCWOAEO-XSKWXTHNSA-N
Compound name
(2R,3S)-2-[(3S,4S)-3-[[4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-ethylpyrazol-3-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

696.32745 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.33473 264.3
[M+Na]+ 719.31667 266.1
[M-H]- 695.32017 264.4
[M+NH4]+ 714.36127 260.0
[M+K]+ 735.29061 257.1
[M+H-H2O]+ 679.32471 247.2
[M+HCOO]- 741.32565 259.7
[M+CH3COO]- 755.34130 275.2
[M+Na-2H]- 717.30212 247.7
[M]+ 696.32690 253.4
[M]- 696.32800 253.4
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.