CID 516263

Chembl176859

Structural Information

Molecular Formula
C36H43F7N4O2
SMILES
CCN1C(=CC(=N1)CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@@H](C(=O)O)C(C)(C)C
InChI
InChI=1S/C36H43F7N4O2/c1-5-47-31(18-29(44-47)15-22-13-26(35(38,39)40)17-27(14-22)36(41,42)43)23-9-11-45(12-10-23)19-25-20-46(32(33(48)49)34(2,3)4)21-30(25)24-7-6-8-28(37)16-24/h6-8,13-14,16-18,23,25,30,32H,5,9-12,15,19-21H2,1-4H3,(H,48,49)/t25-,30+,32-/m0/s1
InChIKey
VIENJCFWEDWDHW-RMRIFHTGSA-N
Compound name
(2R)-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]-3,3-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

696.32745 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.33473 265.0
[M+Na]+ 719.31667 267.4
[M-H]- 695.32017 265.4
[M+NH4]+ 714.36127 260.9
[M+K]+ 735.29061 258.7
[M+H-H2O]+ 679.32471 248.4
[M+HCOO]- 741.32565 259.7
[M+CH3COO]- 755.34130 274.3
[M+Na-2H]- 717.30212 251.0
[M]+ 696.32690 253.8
[M]- 696.32800 253.8
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.