CID 16728120

(2s)-2-[(s)-[2,8-bis(trifluoromethyl)-4-quinolyl]-hydroxy-methyl]-n-(4-chlorophenyl)piperidine-1-carboxamide

Structural Information

Molecular Formula
C24H20ClF6N3O2
SMILES
C1CCN([C@@H](C1)[C@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O)C(=O)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H20ClF6N3O2/c25-13-7-9-14(10-8-13)32-22(36)34-11-2-1-6-18(34)21(35)16-12-19(24(29,30)31)33-20-15(16)4-3-5-17(20)23(26,27)28/h3-5,7-10,12,18,21,35H,1-2,6,11H2,(H,32,36)/t18-,21-/m0/s1
InChIKey
ZCAUGJUWWGXXJU-RXVVDRJESA-N
Compound name
(2S)-2-[(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]-N-(4-chlorophenyl)piperidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

531.1148 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.12208 220.1
[M+Na]+ 554.10402 226.7
[M-H]- 530.10752 218.2
[M+NH4]+ 549.14862 223.4
[M+K]+ 570.07796 217.8
[M+H-H2O]+ 514.11206 204.8
[M+HCOO]- 576.11300 218.9
[M+CH3COO]- 590.12865 243.1
[M+Na-2H]- 552.08947 218.2
[M]+ 531.11425 210.9
[M]- 531.11535 210.9
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.