U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C22H23ClF3N3O3
Molecular Weight 469.885
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of SM-130686 FREE BASE

SMILES

CCN(CC)CCN1C(=O)[C@](O)(C2=C(C=C(C=C12)C(N)=O)C(F)(F)F)C3=C(Cl)C=CC=C3

InChI

InChIKey=YSSPGXCFFITNCE-OAQYLSRUSA-N
InChI=1S/C22H23ClF3N3O3/c1-3-28(4-2)9-10-29-17-12-13(19(27)30)11-15(22(24,25)26)18(17)21(32,20(29)31)14-7-5-6-8-16(14)23/h5-8,11-12,32H,3-4,9-10H2,1-2H3,(H2,27,30)/t21-/m1/s1

HIDE SMILES / InChI

Molecular Formula C22H23ClF3N3O3
Molecular Weight 469.885
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
1GH34I6261
Record Status Validated (UNII)
Record Version