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Chemical ID: 6041992
Chemical ID:
6041992
Name [?]:
8-(1,1-dimethylpropyl)-5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonylpropyl]-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
CCC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F
InChi [?]:
InChI=1/C28H34F3N3O3/c1-4-27(2,3)20-10-11-24-23(18-20)34(26(36)19-37-24)12-6-9-25(35)33-15-13-32(14-16-33)22-8-5-7-21(17-22)28(29,30)31/h5,7-8,10-11,17-18H,4,6,9,12-16,19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,4,5,2,30,18,31,29,19,7,8,17,24,26,23,27,33,11,15,6,32,28,10,9,20,13,3,34,35,36,37,25,22,12,21,14,16/E:(2,3)(13,14)(15,16)(29,30,31)/rA:37nCCCCCCCCCCCNCOCOCCCCONCCNCCCCCCCCCFFF/rB:s1;s2;s3;s3;s3;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;s9s15;s12;s17;s18;s19;d20;s20;s22;s23;s24;s25;s22s26;s25;s28;d29;s30;d31;d28s32;s32;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H34F3N3O3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1967 |
Area: | 751.753 |
Solvation: | -5.59712 |
Coulombic: | -66.3354 |
Bond Count [?]
All: | 40 |
Single: | 32 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 517.583 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.75 |
LogP (Chemaxon): | 5.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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