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Chemical ID: 7169022
Chemical ID:
7169022
Name [?]:
N-(2-adamantyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propanamide
SMILES [?]:
Cc1c(c(nn1CCC(=O)NC2C3CC4CC(C3)CC2C4)C(F)(F)F)Cl
InChi [?]:
InChI=1/C18H23ClF3N3O/c1-9-15(19)17(18(20,21)22)24-25(9)3-2-14(26)23-16-12-5-10-4-11(7-12)8-13(16)6-10/h10-13,16H,2-8H2,1H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,8,7,16,14,21,18,19,2,15,17,13,20,9,3,12,4,22,26,23,24,25,11,5,6,10/E:(5,6,7,8)(10,11)(12,13)(20,21,22)/rA:26nCCCCNNCCCONCCCCCCCCCCCFFFCl/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;s16;s13s17;s17;s12s19;s15s20;s4;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H23ClF3N3O |
All Atoms: | 49 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0741 |
Area: | 551.147 |
Solvation: | -2.70459 |
Coulombic: | -44.8618 |
Bond Count [?]
All: | 29 |
Single: | 26 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 389.843 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.3 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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