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Chemical ID: 6031446
Chemical ID:
6031446
Name [?]:
2-[[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-isobutyl-thiazole-4-carboxamide
SMILES [?]:
CC(C)CNC(=O)c1csc(n1)CN(Cc2ccc(cc2)F)Cc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C24H25F4N3OS/c1-16(2)11-29-23(32)21-15-33-22(30-21)14-31(12-17-6-8-20(25)9-7-17)13-18-4-3-5-19(10-18)24(26,27)28/h3-10,15-16H,11-14H2,1-2H3,(H,29,32)
InChi Info:
AuxInfo=1/1/N:1,3,26,25,27,17,21,18,20,29,4,15,23,13,9,2,16,24,28,19,8,11,6,30,22,31,32,33,5,12,14,7,10/E:(1,2)(6,7)(8,9)(26,27,28)/rA:33cCCCCNCOCCSCNCNCCCCCCCFCCCCCCCCFFF/rB:s1;s2;s2;s4;s5;d6;s6;d8;s9;s10;s8d11;s11;s13;s14;s15;s16;d17;s18;d19;d16s20;s19;s14;s23;s24;d25;s26;d27;d24s28;s28;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25F4N3OS |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4894 |
Area: | 702.336 |
Solvation: | -4.06898 |
Coulombic: | -58.9325 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 479.535 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.29 |
LogP (Chemaxon): | 5.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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