CID 516262

Chembl427493

Structural Information

Molecular Formula
C35H44F4N4O2
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](C(=O)O)C(C)(C)C
InChI
InChI=1S/C35H44F4N4O2/c1-5-43-31(19-29(40-43)17-23-9-11-27(12-10-23)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)25-7-6-8-28(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
TXDOSWQGMXTMBQ-LEFKNYOOSA-N
Compound name
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[[4-(trifluoromethyl)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

628.34 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.34728 253.0
[M+Na]+ 651.32922 254.4
[M-H]- 627.33272 256.6
[M+NH4]+ 646.37382 251.3
[M+K]+ 667.30316 246.2
[M+H-H2O]+ 611.33726 237.9
[M+HCOO]- 673.33820 252.6
[M+CH3COO]- 687.35385 263.6
[M+Na-2H]- 649.31467 239.7
[M]+ 628.33945 244.8
[M]- 628.34055 244.8
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.