Chemical ID: 3961173

c1ccc2c(c1)CCN(C2)C(=O)C3(CCCCC3)NC(=O)Nc4ccccc4C(F)(F)F
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

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Descriptor Annotations

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