Chemical ID: 6316907

COc1ccccc1CN(C2CCCC2)C(=O)Nc3cccc(c3)C(F)(F)F
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue