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Chemical ID: 7159602
Chemical ID:
7159602
Name [?]:
N-[1-(1-adamantyl)butyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propanamide
SMILES [?]:
CCCC(C12CC3CC(C1)CC(C3)C2)NC(=O)C(C)n4c(cc(n4)C(F)(F)F)C
InChi [?]:
InChI=1/C22H32F3N3O/c1-4-5-18(21-10-15-7-16(11-21)9-17(8-15)12-21)26-20(29)14(3)28-13(2)6-19(27-28)22(23,24)25/h6,14-18H,4-5,7-12H2,1-3H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,29,19,2,3,22,8,11,13,10,6,14,21,18,9,7,12,4,23,16,5,25,26,27,28,15,24,20,17/E:(7,8,9)(10,11,12)(15,16,17)(23,24,25)/rA:29cCCCCCCCCCCCCCCNCOCCNCCCNCFFFC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5s9;s9;s11;s7s12;s5s12;s4;s15;d16;s16;s18;s18;s20;d21;s22;s20d23;s23;s25;s25;s25;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H32F3N3O |
All Atoms: | 61 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.3916 |
Area: | 592.013 |
Solvation: | -3.40871 |
Coulombic: | -46.1932 |
Bond Count [?]
All: | 32 |
Single: | 29 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 411.504 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.44 |
LogP (Chemaxon): | 4.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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