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Chemical ID: 5902322
Chemical ID:
5902322
Name [?]:
3-(3-chloro-4-fluoro-phenyl)-1-[4-[4-(2-ethylbutanoyl)piperazin-1-yl]phenyl]-urea
SMILES [?]:
CCC(CC)C(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)Nc3ccc(c(c3)Cl)F
InChi [?]:
InChI=1/C23H28ClFN4O2/c1-3-16(4-2)22(30)29-13-11-28(12-14-29)19-8-5-17(6-9-19)26-23(31)27-18-7-10-21(25)20(24)15-18/h5-10,15-16H,3-4,11-14H2,1-2H3,(H2,26,27,31)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,16,18,25,15,19,26,10,12,9,13,29,3,17,24,14,28,27,6,21,30,31,20,23,11,8,7,22/E:(1,2)(3,4)(5,6)(8,9)(11,12)(13,14)/rA:31nCCCCCCONCCNCCCCCCCCNCONCCCCCCClF/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;s10;s11;s8s12;s11;s14;d15;s16;d17;d14s18;s17;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28ClFN4O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4385 |
Area: | 681.845 |
Solvation: | -4.60758 |
Coulombic: | -60.545 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 446.945 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.59 |
LogP (Chemaxon): | 5.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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