Chemical ID: 4764869

CC(C)(C)c1cc2nc(cc(n2n1)N3CCN(CC3)C(=O)c4ccc(cc4)C(F)(F)F)C(F)(F)F
Chemical ID:
4764869
Name [?]:
[4-[8-tert-butyl-3-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]-methanone
SMILES [?]:
CC(C)(C)c1cc2nc(cc(n2n1)N3CCN(CC3)C(=O)c4ccc(cc4)C(F)(F)F)C(F)(F)F
InChi [?]:
InChI=1/C23H23F6N5O/c1-21(2,3)16-12-18-30-17(23(27,28)29)13-19(34(18)31-16)32-8-10-33(11-9-32)20(35)14-4-6-15(7-5-14)22(24,25)26/h4-7,12-13H,8-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,23,27,24,26,15,19,16,18,6,10,22,25,5,9,7,11,20,2,28,32,29,30,31,33,34,35,8,13,14,17,12,21/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(24,25,26)(27,28,29)/rA:35nCCCCCCCNCCCNNNCCNCCCOCCCCCCCFFFCFFF/rB:s1;s2;s2;s2;s5;d6;s7;d8;s9;d10;s7s11;d5s12;s11;s14;s15;s16;s17;s14s18;s17;d20;s20;s22;d23;s24;d25;d22s26;s25;s28;s28;s28;s9;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H23F6N5O
All Atoms:35
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:11.5429
Area:663.531
Solvation:-5.04541
Coulombic:-72.1513
Bond Count [?]
All:38
Single:30
Double:8
Rotors:6
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:499.452
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.82
LogP (Chemaxon):6.15

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