CID 471302

(4r,5r,6r)-tetrahydro-1,3-bis[(3-carboxamidophenyl)methyl]-5-hydroxy-4-(2-(3,4-difluorophenyl)ethyl)-6-(3,4-difluorophenylmethyl)-2(1h)-pyrimidinone

Structural Information

Molecular Formula
C35H32F4N4O4
SMILES
C1=CC(=CC(=C1)C(=O)N)CN2[C@@H]([C@H]([C@H](N(C2=O)CC3=CC(=CC=C3)C(=O)N)CC4=CC(=C(C=C4)F)F)O)CCC5=CC(=C(C=C5)F)F
InChI
InChI=1S/C35H32F4N4O4/c36-26-10-7-20(15-28(26)38)9-12-30-32(44)31(17-21-8-11-27(37)29(39)16-21)43(19-23-4-2-6-25(14-23)34(41)46)35(47)42(30)18-22-3-1-5-24(13-22)33(40)45/h1-8,10-11,13-16,30-32,44H,9,12,17-19H2,(H2,40,45)(H2,41,46)/t30-,31-,32-/m1/s1
InChIKey
CMBKNLUUKVNRNH-XWHIBYANSA-N
Compound name
3-[[(4R,5R,6R)-3-[(3-carbamoylphenyl)methyl]-6-[2-(3,4-difluorophenyl)ethyl]-4-[(3,4-difluorophenyl)methyl]-5-hydroxy-2-oxo-1,3-diazinan-1-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

648.23596 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.24324 263.1
[M+Na]+ 671.22518 267.8
[M-H]- 647.22868 268.2
[M+NH4]+ 666.26978 258.2
[M+K]+ 687.19912 258.6
[M+H-H2O]+ 631.23322 244.8
[M+HCOO]- 693.23416 270.2
[M+CH3COO]- 707.24981 277.6
[M+Na-2H]- 669.21063 251.2
[M]+ 648.23541 255.8
[M]- 648.23651 255.8
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.