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Chemical ID: 7052814
Chemical ID:
7052814
Name [?]:
N-(3-methoxypropyl)-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-benzamide
SMILES [?]:
COCCCNC(=O)c1ccc(cc1)n2c3c(c(n2)C(F)(F)F)CCCC3
InChi [?]:
InChI=1/C19H22F3N3O2/c1-27-12-4-11-23-18(26)13-7-9-14(10-8-13)25-16-6-3-2-5-15(16)17(24-25)19(20,21)22/h7-10H,2-6,11-12H2,1H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,25,26,4,24,27,10,14,11,13,5,3,9,12,17,16,18,7,20,21,22,23,6,19,15,8,2/E:(7,8)(9,10)(20,21,22)/rA:27nCOCCCNCOCCCCCCNCCCNCFFFCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s12;s15;d16;s17;s15d18;s18;s20;s20;s20;s17;s24;s25;s16s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22F3N3O2 |
All Atoms: | 49 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2383 |
Area: | 588.07 |
Solvation: | -4.46342 |
Coulombic: | -53.9541 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 381.392 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.34 |
LogP (Chemaxon): | 2.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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