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Chemical ID: 4631368
Chemical ID:
4631368
Name [?]:
[9-chloro-3-(4-methoxyphenyl)-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-7,9-dien-8-yl]-(2,6-dimethyl-1-piperidyl)-methanone
SMILES [?]:
CC1CCCC(N1C(=O)c2c(c3n(n2)C(CC(N3)c4ccc(cc4)OC)C(F)(F)F)Cl)C
InChi [?]:
InChI=1/C22H26ClF3N4O2/c1-12-5-4-6-13(2)29(12)21(31)19-18(23)20-27-16(14-7-9-15(32-3)10-8-14)11-17(22(24,25)26)30(20)28-19/h7-10,12-13,16-17,27H,4-6,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,32,26,4,3,5,20,24,21,23,16,2,6,19,22,17,15,11,10,12,8,27,31,28,29,30,18,14,7,13,9,25/E:(1,2)(5,6)(7,8)(9,10)(12,13)(24,25,26)/rA:32cCCCCCCNCOCCCNNCCCNCCCCCCOCCFFFClC/rB:s1;s2;s3;s4;s5;s2s6;s7;d8;s8;s10;d11;s12;d10s13;s13;s15;s16;s12s17;s17;s19;d20;s21;d22;d19s23;s22;s25;s15;s27;s27;s27;s11;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26ClF3N4O2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 10.5978 |
Area: | 619.219 |
Solvation: | -4.88266 |
Coulombic: | -60.9487 |
Bond Count [?]
All: | 35 |
Single: | 29 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 470.915 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.86 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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