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Chemical ID: 7052800
Chemical ID:
7052800
Name [?]:
pyrrolidin-1-yl-[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]-methanone
SMILES [?]:
c1cc(ccc1C(=O)N2CCCC2)n3c4c(c(n3)C(F)(F)F)CCCC4
InChi [?]:
InChI=1/C19H20F3N3O/c20-19(21,22)17-15-5-1-2-6-16(15)25(23-17)14-9-7-13(8-10-14)18(26)24-11-3-4-12-24/h7-10H,1-6,11-12H2
InChi Info:
AuxInfo=1/0/N:24,25,11,12,23,26,1,5,2,4,10,13,6,3,16,15,17,7,19,20,21,22,18,9,14,8/E:(3,4)(7,8)(9,10)(11,12)(20,21,22)/rA:26nCCCCCCCONCCCCNCCCNCFFFCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s9s12;s3;s14;d15;s16;s14d17;s17;s19;s19;s19;s16;s23;s24;s15s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20F3N3O |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.23 |
Area: | 528.486 |
Solvation: | -2.9821 |
Coulombic: | -41.8539 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 363.377 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.82 |
LogP (Chemaxon): | 3.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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