Chemical ID: 5876508

c1cc(cc(c1)Cl)NC(=O)NCCN(c2ccc(cc2)F)C(=O)Nc3ccc(cc3)Cl
Chemical ID:
5876508
Name [?]:
1-(3-chlorophenyl)-3-[2-[(4-chlorophenyl)carbamoyl-(4-fluorophenyl)-amino]ethyl]urea
SMILES [?]:
c1cc(cc(c1)Cl)NC(=O)NCCN(c2ccc(cc2)F)C(=O)Nc3ccc(cc3)Cl
InChi [?]:
InChI=1/C22H19Cl2FN4O2/c23-15-4-8-18(9-5-15)28-22(31)29(20-10-6-17(25)7-11-20)13-12-26-21(30)27-19-3-1-2-16(24)14-19/h1-11,14H,12-13H2,(H,28,31)(H2,26,27,30)
InChi Info:
AuxInfo=1/1/N:1,6,2,27,29,17,19,26,30,16,20,12,13,4,28,5,18,25,3,15,9,22,31,7,21,11,8,24,14,10,23/E:(4,5)(6,7)(8,9)(10,11)/rA:31nCCCCCCClNCONCCNCCCCCCFCONCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s9;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s18;s14;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H19Cl2FN4O2
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:13.2805
Area:701.895
Solvation:-4.26689
Coulombic:-69.7347
Bond Count [?]
All:33
Single:22
Double:11
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:461.316
H-Bond Donors:3
H-Bond Acceptors:6
XLogP:4.74
LogP (Chemaxon):5.62

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Descriptor Annotations

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