Chemical ID: 7211678

Cc1nc2c(c3c(s2)CC(CC3)C)c(=O)n1NC(=O)Cn4c(cc(n4)C(F)(F)F)C5CC5
Chemical ID:
7211678
Name [?]:
None
SMILES [?]:
Cc1nc2c(c3c(s2)CC(CC3)C)c(=O)n1NC(=O)Cn4c(cc(n4)C(F)(F)F)C5CC5
InChi [?]:
InChI=1/C21H22F3N5O2S/c1-10-3-6-13-15(7-10)32-19-18(13)20(31)29(11(2)25-19)27-17(30)9-28-14(12-4-5-12)8-16(26-28)21(22,23)24/h8,10,12H,3-7,9H2,1-2H3,(H,27,30)
InChi Info:
AuxInfo=1/1/N:13,1,11,31,32,12,9,23,20,10,2,30,6,22,7,24,18,5,4,14,26,27,28,29,3,25,17,21,16,19,15,8/E:(4,5)(22,23,24)/rA:32cCCNCCCCSCCCCCCONNCOCNCCCNCFFFCCC/rB:s1;d2;s3;d4;s5;d6;s4s7;s7;s9;s10;s6s11;s10;s5;d14;s2s14;s16;s17;d18;s18;s20;s21;d22;s23;s21d24;s24;s26;s26;s26;s22;s30;s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22F3N5O2S
All Atoms:54
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:11.1852
Area:645.302
Solvation:-4.94734
Coulombic:-59.6903
Bond Count [?]
All:36
Single:29
Double:7
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:465.493
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.71
LogP (Chemaxon):2.29

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