PubChemLite - Filapixant (C24H26F3N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(S1)C2=CC(=CC(=C2)OC[C@H]3CN(CCO3)C)C(=O)N[C@H](C)C4=CN=C(N=C4)C(F)(F)F

InChI

InChI=1S/C24H26F3N5O3S/c1-14-9-28-22(36-14)17-6-16(7-19(8-17)35-13-20-12-32(3)4-5-34-20)21(33)31-15(2)18-10-29-23(30-11-18)24(25,26)27/h6-11,15,20H,4-5,12-13H2,1-3H3,(H,31,33)/t15-,20-/m1/s1

InChIKey

MROBUJILSMBILX-FOIQADDNSA-N

Compound name

3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-5-(5-methyl-1,3-thiazol-2-yl)-N-[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	522.17812	221.2
[M+Na]+	544.16006	226.8
[M-H]-	520.16356	225.5
[M+NH4]+	539.20466	222.0
[M+K]+	560.13400	221.2
[M+H-H2O]+	504.16810	207.5
[M+HCOO]-	566.16904	225.6
[M+CH3COO]-	580.18469	243.7
[M+Na-2H]-	542.14551	216.3
[M]+	521.17029	220.1
[M]-	521.17139	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.17812

221.2

[M+Na]+

544.16006

226.8

[M-H]-

520.16356

225.5

[M+NH4]+

539.20466

222.0

[M+K]+

560.13400

221.2

[M+H-H2O]+

504.16810

207.5

[M+HCOO]-

566.16904

225.6

[M+CH3COO]-

580.18469

243.7

[M+Na-2H]-

542.14551

216.3

[M]+

521.17029

220.1

[M]-

521.17139

220.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Filapixant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe