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Chemical ID: 4782089
Chemical ID:
4782089
Name [?]:
4-chloro-N-[6-[4-[5-(trifluoromethyl)-2-pyridyl]piperazin-1-yl]-3-pyridyl]-benzamide
SMILES [?]:
c1cc(ccc1C(=O)Nc2ccc(nc2)N3CCN(CC3)c4ccc(cn4)C(F)(F)F)Cl
InChi [?]:
InChI=1/C22H19ClF3N5O/c23-17-4-1-15(2-5-17)21(32)29-18-6-8-20(28-14-18)31-11-9-30(10-12-31)19-7-3-16(13-27-19)22(24,25)26/h1-8,13-14H,9-12H2,(H,29,32)
InChi Info:
AuxInfo=1/1/N:1,5,24,2,4,11,23,12,18,20,17,21,26,15,6,25,3,10,22,13,7,28,32,29,30,31,27,14,9,19,16,8/E:(1,2)(4,5)(9,10)(11,12)(24,25,26)/rA:32nCCCCCCCONCCCCNCNCCNCCCCCCCNCFFFCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;s16;s17;s18;s19;s16s20;s19;s22;d23;s24;d25;d22s26;s25;s28;s28;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19ClF3N5O |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1219 |
Area: | 660.204 |
Solvation: | -4.38317 |
Coulombic: | -63.5447 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 461.867 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.51 |
LogP (Chemaxon): | 5.5 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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