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Chemical ID: 6312279
Chemical ID:
6312279
Name [?]:
1-(2-morpholinoethyl)-1-(4-pyridylmethyl)-3-[3-(trifluoromethyl)phenyl]-urea
SMILES [?]:
c1cc(cc(c1)NC(=O)N(CCN2CCOCC2)Cc3ccncc3)C(F)(F)F
InChi [?]:
InChI=1/C20H23F3N4O2/c21-20(22,23)17-2-1-3-18(14-17)25-19(28)27(15-16-4-6-24-7-5-16)9-8-26-10-12-29-13-11-26/h1-7,14H,8-13,15H2,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,2,6,21,25,22,24,12,11,14,18,15,17,4,19,20,3,5,8,26,27,28,29,23,7,13,10,9,16/E:(4,5)(6,7)(10,11)(12,13)(21,22,23)/rA:29nCCCCCCNCONCCNCCOCCCCCCNCCCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;s13;s14;s15;s16;s13s17;s10;s19;s20;d21;s22;d23;d20s24;s3;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23F3N4O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.83715 |
Area: | 603.985 |
Solvation: | -5.26248 |
Coulombic: | -66.0878 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 408.418 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.89 |
LogP (Chemaxon): | 2.58 |
Name Annotations
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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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