Chemical ID: 6049947

CC(C)Cn1c2ccoc2cc1C(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F
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

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Descriptor Annotations

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