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Chemical ID: 6031476
Chemical ID:
6031476
Name [?]:
N-cyclopropyl-2-[[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]thiazole-4-carboxamide
SMILES [?]:
c1cc(cc(c1)C(F)(F)F)CN(Cc2ccc(cc2)F)Cc3nc(cs3)C(=O)NC4CC4
InChi [?]:
InChI=1/C23H21F4N3OS/c24-18-6-4-15(5-7-18)11-30(12-16-2-1-3-17(10-16)23(25,26)27)13-21-29-20(14-32-21)22(31)28-19-8-9-19/h1-7,10,14,19H,8-9,11-13H2,(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,2,6,15,19,16,18,31,32,4,13,11,21,25,14,3,5,17,30,24,22,27,7,20,8,9,10,29,23,12,28,26/E:(4,5)(6,7)(8,9)(25,26,27)/rA:32cCCCCCCCFFFCNCCCCCCCFCCNCCSCONCCC/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;s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21F4N3OS |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5362 |
Area: | 674.289 |
Solvation: | -4.32099 |
Coulombic: | -57.8755 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 463.492 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.76 |
LogP (Chemaxon): | 4.81 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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