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Chemical ID: 5428571
Chemical ID:
5428571
Name [?]:
N-[1-(1-adamantyl)ethyl]-1-(4,4,4-trifluoro-3-oxo-but-1-enyl)-piperidine-4-carboxamide
SMILES [?]:
CC(C12CC3CC(C1)CC(C3)C2)NC(=O)C4CCN(CC4)C=CC(=O)C(F)(F)F
InChi [?]:
InChI=1/C22H31F3N2O2/c1-14(21-11-15-8-16(12-21)10-17(9-15)13-21)26-20(29)18-2-5-27(6-3-18)7-4-19(28)22(23,24)25/h4,7,14-18H,2-3,5-6,8-13H2,1H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,17,21,23,18,20,22,6,9,11,8,4,12,2,7,5,10,16,24,14,3,26,27,28,29,13,19,25,15/E:(2,3)(5,6)(8,9,10)(11,12,13)(15,16,17)(23,24,25)/rA:29cCCCCCCCCCCCCNCOCCCNCCCCCOCFFF/rB:s1;s2;s3;s4;s5;s6;s3s7;s7;s9;s5s10;s3s10;s2;s13;d14;s14;s16;s17;s18;s19;s16s20;s19;w22;s23;d24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H31F3N2O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1807 |
Area: | 578.445 |
Solvation: | -3.28044 |
Coulombic: | -55.2344 |
Bond Count [?]
All: | 32 |
Single: | 29 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 412.489 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.26 |
LogP (Chemaxon): | 4.1 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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