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Chemical ID: 6031423
Chemical ID:
6031423
Name [?]:
2-[[p-tolylmethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2-pyrrolidin-1-ylethyl)thiazole-4-carboxamide
SMILES [?]:
Cc1ccc(cc1)CN(Cc2cccc(c2)C(F)(F)F)Cc3nc(cs3)C(=O)NCCN4CCCC4
InChi [?]:
InChI=1/C27H31F3N4OS/c1-20-7-9-21(10-8-20)16-34(17-22-5-4-6-23(15-22)27(28,29)30)18-25-32-24(19-36-25)26(35)31-11-14-33-12-2-3-13-33/h4-10,15,19H,2-3,11-14,16-18H2,1H3,(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,34,35,13,12,14,3,7,4,6,30,33,36,31,16,8,10,21,25,2,5,11,15,24,22,27,17,18,19,20,29,23,32,9,28,26/E:(2,3)(7,8)(9,10)(12,13)(28,29,30)/rA:36cCCCCCCCCNCCCCCCCCFFFCCNCCSCONCCNCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s17;s17;s9;s21;d22;s23;d24;s22s25;s24;d27;s27;s29;s30;s31;s32;s33;s34;s32s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31F3N4OS |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.9032 |
Area: | 747.288 |
Solvation: | -3.77901 |
Coulombic: | -59.7769 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 516.623 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.85 |
LogP (Chemaxon): | 4.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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