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Chemical ID: 6031491
Chemical ID:
6031491
Name [?]:
2-[[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(3-pyridylmethyl)thiazole-4-carboxamide
SMILES [?]:
c1cc(cc(c1)C(F)(F)F)CN(Cc2ccc(cc2)F)Cc3nc(cs3)C(=O)NCc4cccnc4
InChi [?]:
InChI=1/C26H22F4N4OS/c27-22-8-6-18(7-9-22)14-34(15-19-3-1-5-21(11-19)26(28,29)30)16-24-33-23(17-36-24)25(35)32-13-20-4-2-10-31-12-20/h1-12,17H,13-16H2,(H,32,35)
InChi Info:
AuxInfo=1/1/N:1,33,2,32,6,15,19,16,18,34,4,36,30,13,11,21,25,14,3,31,5,17,24,22,27,7,20,8,9,10,35,29,23,12,28,26/E:(6,7)(8,9)(28,29,30)/rA:36cCCCCCCCFFFCNCCCCCCCFCCNCCSCONCCCCCNC/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s3;s11;s12;s13;s14;d15;s16;d17;d14s18;s17;s12;s21;d22;s23;d24;s22s25;s24;d27;s27;s29;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H22F4N4OS |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9354 |
Area: | 728.216 |
Solvation: | -5.27002 |
Coulombic: | -62.4631 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 514.539 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.67 |
LogP (Chemaxon): | 4.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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