CID 516222

Chembl440554

Structural Information

Molecular Formula
C35H44F4N4O3
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=C(C=C5)OC(F)(F)F
InChI
InChI=1S/C35H44F4N4O3/c1-4-23(3)33(34(44)45)42-21-27(31(22-42)26-7-6-8-28(36)18-26)20-41-15-13-25(14-16-41)32-19-29(40-43(32)5-2)17-24-9-11-30(12-10-24)46-35(37,38)39/h6-12,18-19,23,25,27,31,33H,4-5,13-17,20-22H2,1-3H3,(H,44,45)/t23-,27-,31+,33+/m0/s1
InChIKey
NYXHSNJGOQCTBS-MQMFKJKRSA-N
Compound name
(2R,3S)-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-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

644.33496 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.34224 254.3
[M+Na]+ 667.32418 254.6
[M-H]- 643.32768 257.6
[M+NH4]+ 662.36878 251.5
[M+K]+ 683.29812 247.1
[M+H-H2O]+ 627.33222 238.6
[M+HCOO]- 689.33316 254.7
[M+CH3COO]- 703.34881 266.5
[M+Na-2H]- 665.30963 239.0
[M]+ 644.33441 247.5
[M]- 644.33551 247.5
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.