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Chemical ID: 7053679
Chemical ID:
7053679
Name [?]:
N-benzyl-N-methyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-benzamide
SMILES [?]:
CN(Cc1ccccc1)C(=O)c2ccc(cc2)n3c4c(c(n3)C(F)(F)F)CCCC4
InChi [?]:
InChI=1/C23H22F3N3O/c1-28(15-16-7-3-2-4-8-16)22(30)17-11-13-18(14-12-17)29-20-10-6-5-9-19(20)21(27-29)23(24,25)26/h2-4,7-8,11-14H,5-6,9-10,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,7,6,8,28,29,5,9,27,30,13,17,14,16,3,4,12,15,20,19,21,10,23,24,25,26,22,2,18,11/E:(3,4)(7,8)(11,12)(13,14)(24,25,26)/rA:30nCNCCCCCCCCOCCCCCCNCCCNCFFFCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2;d10;s10;s12;d13;s14;d15;d12s16;s15;s18;d19;s20;s18d21;s21;s23;s23;s23;s20;s27;s28;s19s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22F3N3O |
All Atoms: | 52 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8298 |
Area: | 600.698 |
Solvation: | -3.18765 |
Coulombic: | -43.8004 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 413.436 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.02 |
LogP (Chemaxon): | 5.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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