Chemical ID: 6849988

CC(C)(C)C1CCc2c(sc3c2c(=O)n(nn3)CC(=O)Nc4ccccc4C(F)(F)F)C1
Chemical ID:
6849988
Name [?]:
None
SMILES [?]:
CC(C)(C)C1CCc2c(sc3c2c(=O)n(nn3)CC(=O)Nc4ccccc4C(F)(F)F)C1
InChi [?]:
InChI=1/C22H23F3N4O2S/c1-21(2,3)12-8-9-13-16(10-12)32-19-18(13)20(31)29(28-27-19)11-17(30)26-15-7-5-4-6-14(15)22(23,24)25/h4-7,12H,8-11H2,1-3H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,3,4,25,24,26,23,6,7,32,18,5,8,27,22,9,19,12,11,13,2,28,29,30,31,21,17,16,15,20,14,10/E:(1,2,3)(23,24,25)/rA:32cCCCCCCCCCSCCCONNNCCONCCCCCCCFFFC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s28;s28;s28;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H23F3N4O2S
All Atoms:55
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:12.4811
Area:636.668
Solvation:-3.43561
Coulombic:-55.6375
Bond Count [?]
All:35
Single:27
Double:8
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:464.505
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.43
LogP (Chemaxon):4.93

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue