CID 516281

Chembl427122

Structural Information

Molecular Formula
C36H46F4N4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)OCC(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/C36H46F4N4O3/c1-5-44-32(19-29(41-44)17-24-9-11-30(12-10-24)47-23-36(38,39)40)25-13-15-42(16-14-25)20-27-21-43(33(34(45)46)35(2,3)4)22-31(27)26-7-6-8-28(37)18-26/h6-12,18-19,25,27,31,33H,5,13-17,20-23H2,1-4H3,(H,45,46)/t27-,31+,33-/m0/s1
InChIKey
NDWYKTGTDRMPDY-QOCRQHEPSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-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

658.3506 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.35788 259.0
[M+Na]+ 681.33982 259.6
[M-H]- 657.34332 262.5
[M+NH4]+ 676.38442 255.9
[M+K]+ 697.31376 252.2
[M+H-H2O]+ 641.34786 243.7
[M+HCOO]- 703.34880 258.4
[M+CH3COO]- 717.36445 268.3
[M+Na-2H]- 679.32527 245.8
[M]+ 658.35005 252.4
[M]- 658.35115 252.4
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.