CID 11675645

(2s)-4-(2,5-difluorophenyl)-n-methyl-2-phenyl-n-piperidin-4-yl-2,5-dihydro-1h-pyrrole-1-carboxamide

Structural Information

Molecular Formula
C23H25F2N3O
SMILES
CN(C1CCNCC1)C(=O)N2CC(=C[C@H]2C3=CC=CC=C3)C4=C(C=CC(=C4)F)F
InChI
InChI=1S/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1
InChIKey
NKLVBHMAIMEVEH-QFIPXVFZSA-N
Compound name
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydropyrrole-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

397.19656 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.20384 195.8
[M+Na]+ 420.18578 199.4
[M-H]- 396.18928 202.3
[M+NH4]+ 415.23038 204.6
[M+K]+ 436.15972 192.7
[M+H-H2O]+ 380.19382 182.6
[M+HCOO]- 442.19476 209.3
[M+CH3COO]- 456.21041 202.8
[M+Na-2H]- 418.17123 191.2
[M]+ 397.19601 187.1
[M]- 397.19711 187.1
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

patents stripe