Chemical ID: 6041835

CC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CC(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F
Chemical ID:
6041835
Name [?]:
8-tert-butyl-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonylmethyl]-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
CC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CC(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F
InChi [?]:
InChI=1/C25H28F3N3O3/c1-24(2,3)17-7-8-21-20(14-17)31(23(33)16-34-21)15-22(32)30-11-9-29(10-12-30)19-6-4-5-18(13-19)25(26,27)28/h4-8,13-14H,9-12,15-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,27,28,26,6,7,21,23,20,24,30,10,16,14,5,29,25,9,8,17,12,2,31,32,33,34,22,19,11,18,13,15/E:(1,2,3)(9,10)(11,12)(26,27,28)/rA:34nCCCCCCCCCCNCOCOCCONCCNCCCCCCCCCFFF/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;s8s14;s11;s16;d17;s17;s19;s20;s21;s22;s19s23;s22;s25;d26;s27;d28;d25s29;s29;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H28F3N3O3
All Atoms:34
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:11.0417
Area:671.661
Solvation:-5.74978
Coulombic:-66.2276
Bond Count [?]
All:37
Single:29
Double:8
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:475.503
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.66
LogP (Chemaxon):4.23

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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