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Chemical ID: 6312518
Chemical ID:
6312518
Name [?]:
1-cyclopentyl-1-[(2-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-urea
SMILES [?]:
c1ccc(c(c1)CN(C2CCCC2)C(=O)Nc3cccc(c3)C(F)(F)F)F
InChi [?]:
InChI=1/C20H20F4N2O/c21-18-11-4-1-6-14(18)13-26(17-9-2-3-10-17)19(27)25-16-8-5-7-15(12-16)20(22,23)24/h1,4-8,11-12,17H,2-3,9-10,13H2,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,11,12,2,19,6,20,18,10,13,3,22,7,5,21,17,9,4,14,23,27,24,25,26,16,8,15/E:(2,3)(9,10)(22,23,24)/rA:27nCCCCCCCNCCCCCCONCCCCCCCFFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s11;s9s12;s8;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;s23;s23;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20F4N2O |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.60007 |
Area: | 535.869 |
Solvation: | -3.79665 |
Coulombic: | -54.1176 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 380.379 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.11 |
LogP (Chemaxon): | 5.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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