Chemical ID: 6454828

c1cc(ccc1C2CC(n3c(cc(n3)C(=O)N4CCCCCC4)N2)C(F)(F)F)Br
Chemical ID:
6454828
Name [?]:
azepan-1-yl-[4-(4-bromophenyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-dien-8-yl]-methanone
SMILES [?]:
c1cc(ccc1C2CC(n3c(cc(n3)C(=O)N4CCCCCC4)N2)C(F)(F)F)Br
InChi [?]:
InChI=1/C20H22BrF3N4O/c21-14-7-5-13(6-8-14)15-11-17(20(22,23)24)28-18(25-15)12-16(26-28)19(29)27-9-3-1-2-4-10-27/h5-8,12,15,17,25H,1-4,9-11H2
InChi Info:
AuxInfo=1/0/N:20,21,19,22,1,5,2,4,18,23,8,12,6,3,7,13,9,11,15,25,29,26,27,28,24,14,17,10,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(22,23,24)/rA:29cCCCCCCCCCNCCCNCONCCCCCCNCFFFBr/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;d11;s12;s10d13;s13;d15;s15;s17;s18;s19;s20;s21;s17s22;s7s11;s9;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22BrF3N4O
All Atoms:29
Heavy Atoms:29
Chiral Atoms:2
ZAP Information [?]
Total:11.2338
Area:571.269
Solvation:-3.04792
Coulombic:-54.53
Bond Count [?]
All:32
Single:26
Double:6
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:471.314
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.64
LogP (Chemaxon):4.06

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