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Chemical ID: 6049947
Chemical ID:
6049947
Name [?]:
(8-isobutyl-4-oxa-8-azabicyclo[3.3.0]octa-2,6,9-trien-7-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-methanone
SMILES [?]:
CC(C)Cn1c2ccoc2cc1C(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F
InChi [?]:
InChI=1/C22H24F3N3O2/c1-15(2)14-28-18-6-11-30-20(18)13-19(28)21(29)27-9-7-26(8-10-27)17-5-3-4-16(12-17)22(23,24)25/h3-6,11-13,15H,7-10,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,23,24,22,7,17,19,16,20,8,26,11,4,2,25,21,6,12,10,13,27,28,29,30,18,15,5,14,9/E:(1,2)(7,8)(9,10)(23,24,25)/rA:30nCCCCNCCCOCCCCONCCNCCCCCCCCCFFF/rB:s1;s2;s2;s4;s5;s6;d7;s8;d6s9;s10;s5d11;s12;d13;s13;s15;s16;s17;s18;s15s19;s18;s21;d22;s23;d24;d21s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24F3N3O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6787 |
Area: | 595.82 |
Solvation: | -4.21685 |
Coulombic: | -56.8992 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 419.44 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.88 |
LogP (Chemaxon): | 5.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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