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Chemical ID: 6008921
Chemical ID:
6008921
Name [?]:
N-(cyclopropylmethyl)-N-[(5-methylthiazol-2-yl)carbamoylmethyl]-4-(trifluoromethyl)benzamide
SMILES [?]:
Cc1cnc(s1)NC(=O)CN(CC2CC2)C(=O)c3ccc(cc3)C(F)(F)F
InChi [?]:
InChI=1/C18H18F3N3O2S/c1-11-8-22-17(27-11)23-15(25)10-24(9-12-2-3-12)16(26)13-4-6-14(7-5-13)18(19,20)21/h4-8,12H,2-3,9-10H2,1H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,14,15,19,23,20,22,3,12,10,2,13,18,21,8,16,5,24,25,26,27,4,7,11,9,17,6/E:(2,3)(4,5)(6,7)(19,20,21)/rA:27nCCCNCSNCOCNCCCCCOCCCCCCCFFF/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s10;s11;s12;s13;s13s14;s11;d16;s16;s18;d19;s20;d21;d18s22;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18F3N3O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.63682 |
Area: | 585.74 |
Solvation: | -5.00667 |
Coulombic: | -60.6583 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 397.416 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.39 |
LogP (Chemaxon): | 3.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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