CID 516301

Chembl366494

Structural Information

Molecular Formula
C37H46F4N4O2
SMILES
CCN1C(=CC(=N1)CC2=CC=C(C=C2)C(F)(F)F)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](C6CCCCC6)C(=O)O
InChI
InChI=1S/C37H46F4N4O2/c1-2-45-34(21-32(42-45)19-25-11-13-30(14-12-25)37(39,40)41)26-15-17-43(18-16-26)22-29-23-44(24-33(29)28-9-6-10-31(38)20-28)35(36(46)47)27-7-4-3-5-8-27/h6,9-14,20-21,26-27,29,33,35H,2-5,7-8,15-19,22-24H2,1H3,(H,46,47)/t29-,33+,35+/m0/s1
InChIKey
QIEIGBFFSMMDGS-HMQVCXRFSA-N
Compound name
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

654.3557 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.36298 257.4
[M+Na]+ 677.34492 255.6
[M-H]- 653.34842 262.2
[M+NH4]+ 672.38952 253.3
[M+K]+ 693.31886 246.4
[M+H-H2O]+ 637.35296 240.0
[M+HCOO]- 699.35390 254.7
[M+CH3COO]- 713.36955 256.3
[M+Na-2H]- 675.33037 240.5
[M]+ 654.35515 243.8
[M]- 654.35625 243.8
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.