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Chemical ID: 3980278
Chemical ID:
3980278
Name [?]:
3-cyclohexyl-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)C4CCCCC4)C(=O)O)O
InChi [?]:
InChI=1/C22H25F3N2O5/c1-11(28)21(20(31)32)16-15(18(29)27(19(16)30)14-8-3-2-4-9-14)17(26-21)12-6-5-7-13(10-12)22(23,24)25/h5-7,10-11,14-17,26,28H,2-4,8-9H2,1H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,26,25,27,10,9,11,24,28,13,2,8,12,23,5,4,6,18,21,29,3,14,15,16,17,7,20,32,19,22,30,31/E:(3,4)(8,9)(23,24,25)(31,32)/rA:32cCCCCCCNCCCCCCCFFFCONCOCCCCCCCOOO/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;s25;s26;s23s27;s3;d29;s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25F3N2O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 6.92426 |
Area: | 552.594 |
Solvation: | -6.8906 |
Coulombic: | -93.6521 |
Bond Count [?]
All: | 35 |
Single: | 29 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 454.44 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 1.81 |
LogP (Chemaxon): | 0.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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