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Chemical ID: 4764869
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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