Chemical ID: 5395813

Cc1ccccc1n2c(nnn2)SCC(=O)Nc3cc(ccc3N4CCCCC4)C(F)(F)F
Chemical ID:
5395813
Name [?]:
2-[1-(o-tolyl)tetrazol-5-yl]sulfanyl-N-[2-(1-piperidyl)-5-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
Cc1ccccc1n2c(nnn2)SCC(=O)Nc3cc(ccc3N4CCCCC4)C(F)(F)F
InChi [?]:
InChI=1/C22H23F3N6OS/c1-15-7-3-4-8-18(15)31-21(27-28-29-31)33-14-20(32)26-17-13-16(22(23,24)25)9-10-19(17)30-11-5-2-6-12-30/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,26,32)
InChi Info:
AuxInfo=1/1/N:1,27,4,5,26,28,3,6,21,22,25,29,19,14,2,20,18,7,23,15,9,30,31,32,33,17,10,11,12,24,8,16,13/E:(5,6)(11,12)(23,24,25)/rA:33nCCCCCCCNCNNNSCCONCCCCCCNCCCCCCFFF/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s9;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s24;s25;s26;s27;s24s28;s20;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H23F3N6OS
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:13.3786
Area:675.932
Solvation:-3.51974
Coulombic:-52.6549
Bond Count [?]
All:36
Single:27
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:476.519
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.03
LogP (Chemaxon):5.59

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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