ChemDB: Chemical Search
Download
Chemical ID: 4703860
Chemical ID:
4703860
Name [?]:
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]amino]ethyl]-7-methyl-8-phenyl-6-oxa-3,7-diazabicyclo[3.3.0]octane-2,4-dione
SMILES [?]:
CN1C(C2C(O1)C(=O)N(C2=O)CCNc3c(cc(cn3)C(F)(F)F)Cl)c4ccccc4
InChi [?]:
InChI=1/C20H18ClF3N4O3/c1-27-15(11-5-3-2-4-6-11)14-16(31-27)19(30)28(18(14)29)8-7-25-17-13(21)9-12(10-26-17)20(22,23)24/h2-6,9-10,14-16H,7-8H2,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,29,28,30,27,31,13,12,17,19,26,18,16,4,3,5,15,10,7,21,25,22,23,24,14,20,2,9,11,8,6/E:(3,4)(5,6)(22,23,24)/rA:31cCNCCCOCONCOCCNCCCCCNCFFFClCCCCCC/rB:s1;s2;s3;s4;s2s5;s5;d7;s7;s4s9;d10;s9;s12;s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s21;s21;s16;s3;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18ClF3N4O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.43257 |
Area: | 622.872 |
Solvation: | -6.13924 |
Coulombic: | -65.2566 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 454.83 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.63 |
LogP (Chemaxon): | 2.89 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|