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Chemical ID: 6317551
Chemical ID:
6317551
Name [?]:
1-[(2-fluorophenyl)methyl]-1-(2-morpholinoethyl)-3-[3-(trifluoromethyl)phenyl]-urea
SMILES [?]:
c1ccc(c(c1)CN(CCN2CCOCC2)C(=O)Nc3cccc(c3)C(F)(F)F)F
InChi [?]:
InChI=1/C21H23F4N3O2/c22-19-7-2-1-4-16(19)15-28(9-8-27-10-12-30-13-11-27)20(29)26-18-6-3-5-17(14-18)21(23,24)25/h1-7,14H,8-13,15H2,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,2,22,6,23,21,3,10,9,12,16,13,15,25,7,5,24,20,4,17,26,30,27,28,29,19,11,8,18,14/E:(10,11)(12,13)(23,24,25)/rA:30nCCCCCCCNCCNCCOCCCONCCCCCCCFFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s8;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;s26;s26;s26;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23F4N3O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.7121 |
Area: | 593.662 |
Solvation: | -5.12946 |
Coulombic: | -66.9425 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 425.42 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.31 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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