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Chemical ID: 4782357
Chemical ID:
4782357
Name [?]:
4-methoxy-N-[6-[4-[3-(trifluoromethyl)-2-pyridyl]piperazin-1-yl]-3-pyridyl]-benzamide
SMILES [?]:
COc1ccc(cc1)C(=O)Nc2ccc(nc2)N3CCN(CC3)c4c(cccn4)C(F)(F)F
InChi [?]:
InChI=1/C23H22F3N5O2/c1-33-18-7-4-16(5-8-18)22(32)29-17-6-9-20(28-15-17)30-11-13-31(14-12-30)21-19(23(24,25)26)3-2-10-27-21/h2-10,15H,11-14H2,1H3,(H,29,32)
InChi Info:
AuxInfo=1/1/N:1,27,26,5,7,13,4,8,14,28,19,23,20,22,17,6,12,3,25,15,24,9,30,31,32,33,29,16,11,18,21,10,2/E:(4,5)(7,8)(11,12)(13,14)(24,25,26)/rA:33nCOCCCCCCCONCCCCNCNCCNCCCCCCCNCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;s21;s18s22;s21;s24;d25;s26;d27;d24s28;s25;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22F3N5O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7307 |
Area: | 653.222 |
Solvation: | -5.59983 |
Coulombic: | -70.3127 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 457.448 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.8 |
LogP (Chemaxon): | 4.73 |
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
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