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Chemical ID: 6316907
Chemical ID:
6316907
Name [?]:
1-cyclopentyl-1-[(2-methoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]-urea
SMILES [?]:
COc1ccccc1CN(C2CCCC2)C(=O)Nc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C21H23F3N2O2/c1-28-19-12-5-2-7-15(19)14-26(18-10-3-4-11-18)20(27)25-17-9-6-8-16(13-17)21(22,23)24/h2,5-9,12-13,18H,3-4,10-11,14H2,1H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,6,13,14,5,21,7,22,20,12,15,4,24,9,8,23,19,11,3,16,25,26,27,28,18,10,17,2/E:(3,4)(10,11)(22,23,24)/rA:28nCOCCCCCCCNCCCCCCONCCCCCCCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s13;s11s14;s10;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23F3N2O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.86257 |
Area: | 557.341 |
Solvation: | -4.07095 |
Coulombic: | -56.851 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 392.415 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.87 |
LogP (Chemaxon): | 5.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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