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Chemical ID: 3980276
Chemical ID:
3980276
Name [?]:
3-benzyl-8-(1-hydroxyethyl)-2,4-dioxo-6-[3-(trifluoromethyl)phenyl]-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
CC(C1(C2C(C(N1)c3cccc(c3)C(F)(F)F)C(=O)N(C2=O)Cc4ccccc4)C(=O)O)O
InChi [?]:
InChI=1/C23H21F3N2O5/c1-12(29)22(21(32)33)17-16(18(27-22)14-8-5-9-15(10-14)23(24,25)26)19(30)28(20(17)31)11-13-6-3-2-4-7-13/h2-10,12,16-18,27,29H,11H2,1H3,(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,27,26,28,10,25,29,9,11,13,23,2,24,8,12,5,4,6,18,21,30,3,14,15,16,17,7,20,33,19,22,31,32/E:(3,4)(6,7)(24,25,26)(32,33)/rA:33cCCCCCCNCCCCCCCFFFCONCOCCCCCCCCOOO/rB:s1;s2;s3;s4;s5;s3s6;s6;s8;d9;s10;d11;d8s12;s12;s14;s14;s14;s5;d18;s18;s4s20;d21;s20;s23;s24;d25;s26;d27;d24s28;s3;d30;s30;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21F3N2O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 8.38169 |
Area: | 581.784 |
Solvation: | -6.16291 |
Coulombic: | -95.6723 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 462.419 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 1.69 |
LogP (Chemaxon): | 0.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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