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Chemical ID: 6003240
Chemical ID:
6003240
Name [?]:
N-isopentyl-N-[(4-methylthiazol-2-yl)carbamoylmethyl]-4-(trifluoromethyl)benzamide
SMILES [?]:
Cc1csc(n1)NC(=O)CN(CCC(C)C)C(=O)c2ccc(cc2)C(F)(F)F
InChi [?]:
InChI=1/C19H22F3N3O2S/c1-12(2)8-9-25(10-16(26)24-18-23-13(3)11-28-18)17(27)14-4-6-15(7-5-14)19(20,21)22/h4-7,11-12H,8-10H2,1-3H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:15,16,1,20,24,21,23,13,12,10,3,14,2,19,22,8,17,5,25,26,27,28,6,7,11,9,18,4/E:(1,2)(4,5)(6,7)(20,21,22)/rA:28nCCCSCNNCOCNCCCCCCOCCCCCCCFFF/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s8;s10;s11;s12;s13;s14;s14;s11;d17;s17;s19;d20;s21;d22;d19s23;s22;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22F3N3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7181 |
Area: | 612.293 |
Solvation: | -4.58924 |
Coulombic: | -61.7815 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 413.458 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.21 |
LogP (Chemaxon): | 4.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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