Chemical ID: 5984546

CCC(C)C(C(=O)Nc1nnc(s1)c2cccc(c2)Cl)NC(=O)Nc3ccccc3C(F)(F)F
Chemical ID:
5984546
Name [?]:
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]pentanamide
SMILES [?]:
CCC(C)C(C(=O)Nc1nnc(s1)c2cccc(c2)Cl)NC(=O)Nc3ccccc3C(F)(F)F
InChi [?]:
InChI=1/C22H21ClF3N5O2S/c1-3-12(2)17(28-20(33)27-16-10-5-4-9-15(16)22(24,25)26)18(32)29-21-31-30-19(34-21)13-7-6-8-14(23)11-13/h4-12,17H,3H2,1-2H3,(H2,27,28,33)(H,29,31,32)
InChi Info:
AuxInfo=1/1/N:1,4,2,28,27,16,15,17,29,26,19,3,14,18,30,25,5,6,12,22,9,31,20,32,33,34,24,21,8,11,10,7,23,13/E:(24,25,26)/rA:34cCCCCCCONCNNCSCCCCCCClNCONCCCCCCCFFF/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s18;s5;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21ClF3N5O2S
All Atoms:34
Heavy Atoms:34
Chiral Atoms:2
ZAP Information [?]
Total:13.9198
Area:715.343
Solvation:-3.9638
Coulombic:-81.269
Bond Count [?]
All:36
Single:26
Double:10
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:511.949
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:6.14
LogP (Chemaxon):5.85

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Descriptor Annotations

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