Chemical ID: 5428571

CC(C12CC3CC(C1)CC(C3)C2)NC(=O)C4CCN(CC4)C=CC(=O)C(F)(F)F
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

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Experimental Annotations

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Descriptor Annotations

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