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Chemical ID: 7203533
Chemical ID:
7203533
Name [?]:
[3-(4-bromophenyl)-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-7,9-dien-8-yl]-(2-methyl-1-piperidyl)-methanone
SMILES [?]:
CC1CCCCN1C(=O)c2cc3n(n2)C(CC(N3)c4ccc(cc4)Br)C(F)(F)F
InChi [?]:
InChI=1/C20H22BrF3N4O/c1-12-4-2-3-9-27(12)19(29)16-11-18-25-15(13-5-7-14(21)8-6-13)10-17(20(22,23)24)28(18)26-16/h5-8,11-12,15,17,25H,2-4,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,5,3,20,24,21,23,6,16,11,2,19,22,17,10,15,12,8,26,25,27,28,29,18,14,7,13,9/E:(5,6)(7,8)(22,23,24)/rA:29cCCCCCCNCOCCCNNCCCNCCCCCCBrCFFF/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;s15;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22BrF3N4O |
All Atoms: | 51 |
Heavy Atoms: | 29 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.4542 |
Area: | 578.959 |
Solvation: | -3.01982 |
Coulombic: | -54.3996 |
Bond Count [?]
All: | 32 |
Single: | 26 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 471.314 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.74 |
LogP (Chemaxon): | 4.07 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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