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Chemical ID: 7168815
Chemical ID:
7168815
Name [?]:
N-(2-adamantyl)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propanamide
SMILES [?]:
Cc1cc(nn1CC(C)C(=O)NC2C3CC4CC(C3)CC2C4)C(F)(F)F
InChi [?]:
InChI=1/C19H26F3N3O/c1-10(9-25-11(2)3-16(24-25)19(20,21)22)18(26)23-17-14-5-12-4-13(7-14)8-15(17)6-12/h3,10,12-15,17H,4-9H2,1-2H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:9,1,3,17,15,22,19,20,7,8,2,16,18,14,21,4,13,10,23,24,25,26,12,5,6,11/E:(5,6,7,8)(12,13)(14,15)(20,21,22)/rA:26cCCCCNNCCCCONCCCCCCCCCCCFFF/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;s8;d10;s10;s12;s13;s14;s15;s16;s17;s14s18;s18;s13s20;s16s21;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H26F3N3O |
All Atoms: | 52 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6758 |
Area: | 538.601 |
Solvation: | -2.7892 |
Coulombic: | -45.1011 |
Bond Count [?]
All: | 29 |
Single: | 26 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 369.425 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.06 |
LogP (Chemaxon): | 3.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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