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Chemical ID: 4631754
Chemical ID:
4631754
Name [?]:
[3-(4-chlorophenyl)-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)c2cc3n(n2)C(CC(N3)c4ccc(cc4)Cl)C(F)(F)F)C
InChi [?]:
InChI=1/C21H24ClF3N4O/c1-12-4-3-5-13(2)28(12)20(30)17-11-19-26-16(14-6-8-15(22)9-7-14)10-18(21(23,24)25)29(19)27-17/h6-9,11-13,16,18,26H,3-5,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,4,3,5,20,24,21,23,16,11,2,6,19,22,17,10,15,12,8,26,25,27,28,29,18,14,7,13,9/E:(1,2)(4,5)(6,7)(8,9)(12,13)(23,24,25)/rA:30cCCCCCCNCOCCCNNCCCNCCCCCCClCFFFC/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;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24ClF3N4O |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 11.5945 |
Area: | 595.444 |
Solvation: | -3.29158 |
Coulombic: | -54.6666 |
Bond Count [?]
All: | 33 |
Single: | 27 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 440.89 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.03 |
LogP (Chemaxon): | 4.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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