CID 11671080

Nk-1 antagonist 1

Structural Information

Molecular Formula
C25H23F6N5O2
SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@](CN2)(C#N)N3C=NNC3=O)C4=CC=CC=C4
InChI
InChI=1S/C25H23F6N5O2/c1-16(17-9-19(24(26,27)28)11-20(10-17)25(29,30)31)38-14-23(18-5-3-2-4-6-18)8-7-22(12-32,13-33-23)36-15-34-35-21(36)37/h2-6,9-11,15-16,33H,7-8,13-14H2,1H3,(H,35,37)/t16-,22-,23-/m1/s1
InChIKey
ACZWFJDLNLZWDP-ZGNKEGEESA-N
Compound name
(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

539.1756 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.18288 202.8
[M+Na]+ 562.16482 208.0
[M+NH4]+ 557.20942 201.8
[M+K]+ 578.13876 200.4
[M-H]- 538.16832 191.9
[M+Na-2H]- 560.15027 204.0
[M]+ 539.17505 199.7
[M]- 539.17615 199.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe