ChemDB: Chemical Search
Download
Chemical ID: 3961173
Chemical ID:
3961173
Name [?]:
1-[1-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)cyclohexyl]-3-[2-(trifluoromethyl)phenyl]-urea
SMILES [?]:
c1ccc2c(c1)CCN(C2)C(=O)C3(CCCCC3)NC(=O)Nc4ccccc4C(F)(F)F
InChi [?]:
InChI=1/C24H26F3N3O2/c25-24(26,27)19-10-4-5-11-20(19)28-22(32)29-23(13-6-1-7-14-23)21(31)30-15-12-17-8-2-3-9-18(17)16-30/h2-5,8-11H,1,6-7,12-16H2,(H2,28,29,32)
InChi Info:
AuxInfo=1/1/N:16,1,2,26,25,15,17,6,3,27,24,7,14,18,8,10,5,4,28,23,11,20,13,29,30,31,32,22,19,9,12,21/E:(6,7)(13,14)(25,26,27)/rA:32nCCCCCCCCNCCOCCCCCCNCONCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s9;d11;s11;s13;s14;s15;s16;s13s17;s13;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26F3N3O2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3095 |
Area: | 561.234 |
Solvation: | -3.72138 |
Coulombic: | -72.0792 |
Bond Count [?]
All: | 35 |
Single: | 27 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 445.477 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.29 |
LogP (Chemaxon): | 4.73 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|