CID 516280

Chembl176426

Structural Information

Molecular Formula
C35H44F4N4O3
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)OC(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/C35H44F4N4O3/c1-5-43-31(19-28(40-43)17-23-9-11-29(12-10-23)46-35(37,38)39)24-13-15-41(16-14-24)20-26-21-42(32(33(44)45)34(2,3)4)22-30(26)25-7-6-8-27(36)18-25/h6-12,18-19,24,26,30,32H,5,13-17,20-22H2,1-4H3,(H,44,45)/t26-,30+,32-/m0/s1
InChIKey
AWVSZEIDIPLFFV-LEFKNYOOSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[[4-(trifluoromethoxy)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

644.33496 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.34224 255.1
[M+Na]+ 667.32418 256.1
[M-H]- 643.32768 258.7
[M+NH4]+ 662.36878 252.6
[M+K]+ 683.29812 248.9
[M+H-H2O]+ 627.33222 240.0
[M+HCOO]- 689.33316 254.8
[M+CH3COO]- 703.34881 265.7
[M+Na-2H]- 665.30963 242.3
[M]+ 644.33441 248.2
[M]- 644.33551 248.2
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.