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Chemical ID: 4688700
Chemical ID:
4688700
Name [?]:
1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]amino]ethyl]-6-(trifluoromethyl)-4H-quinoxaline-2,3-dione
SMILES [?]:
c1cc2c(cc1C(F)(F)F)[nH]c(=O)c(=O)n2CCNc3c(cc(cn3)C(F)(F)F)Cl
InChi [?]:
InChI=1/C17H11ClF6N4O2/c18-10-5-9(17(22,23)24)7-26-13(10)25-3-4-28-12-2-1-8(16(19,20)21)6-11(12)27-14(29)15(28)30/h1-2,5-7H,3-4H2,(H,25,26)(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,2,18,17,22,5,24,6,23,21,4,3,20,12,14,7,26,30,8,9,10,27,28,29,19,25,11,16,13,15/E:(19,20,21)(22,23,24)/rA:30nCCCCCCCFFFNCOCONCCNCCCCCNCFFFCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s4;s11;d12;s12;d14;s3s14;s16;s17;s18;s19;s20;d21;s22;d23;d20s24;s23;s26;s26;s26;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11ClF6N4O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0604 |
Area: | 597.238 |
Solvation: | -4.87054 |
Coulombic: | -93.6254 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 452.738 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.55 |
LogP (Chemaxon): | 4.18 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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