Chemical ID: 7038966

COc1ccc(cc1)CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)Nc2ccc(cc2)F
Chemical ID:
7038966
Name [?]:
2-(4-methoxyphenyl)-N-[2,2,2-trichloro-1-[(4-fluorophenyl)thiocarbamoylamino]ethyl]-acetamide
SMILES [?]:
COc1ccc(cc1)CC(=O)NC(C(Cl)(Cl)Cl)NC(=S)Nc2ccc(cc2)F
InChi [?]:
InChI=1/C18H17Cl3FN3O2S/c1-27-14-8-2-11(3-9-14)10-15(26)24-16(18(19,20)21)25-17(28)23-13-6-4-12(22)5-7-13/h2-9,16H,10H2,1H3,(H,24,26)(H2,23,25,28)
InChi Info:
AuxInfo=1/1/N:1,5,7,24,26,23,27,4,8,9,6,25,22,3,10,13,19,14,15,16,17,28,21,12,18,11,2,20/E:(2,3)(4,5)(6,7)(8,9)(19,20,21)/rA:28cCOCCCCCCCCONCCClClClNCSNCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s14;s14;s13;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H17Cl3FN3O2S
All Atoms:45
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:11.2154
Area:648.466
Solvation:-4.99625
Coulombic:-59.2937
Bond Count [?]
All:29
Single:21
Double:8
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:464.769
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:4.81
LogP (Chemaxon):4.72

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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