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Chemical ID: 6041835
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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