Chemical ID: 5155837

CC(C(=O)Nc1ccc(cc1)Cl)Sc2nc(cc(n2)C(F)(F)F)c3ccccc3
Chemical ID:
5155837
Name [?]:
N-(4-chlorophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-propanamide
SMILES [?]:
CC(C(=O)Nc1ccc(cc1)Cl)Sc2nc(cc(n2)C(F)(F)F)c3ccccc3
InChi [?]:
InChI=1/C20H15ClF3N3OS/c1-12(18(28)25-15-9-7-14(21)8-10-15)29-19-26-16(13-5-3-2-4-6-13)11-17(27-19)20(22,23)24/h2-12H,1H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,27,26,28,25,29,8,10,7,11,17,2,24,9,6,16,18,3,14,20,12,21,22,23,5,15,19,4,13/E:(3,4)(5,6)(7,8)(9,10)(22,23,24)/rA:29cCCCONCCCCCCClSCNCCCNCFFFCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;s2;s13;s14;d15;s16;d17;d14s18;s18;s20;s20;s20;s16;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H15ClF3N3OS
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:12.2361
Area:627.927
Solvation:-3.46207
Coulombic:-53.9191
Bond Count [?]
All:31
Single:21
Double:10
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:437.867
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.99
LogP (Chemaxon):6.43

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Descriptor Annotations

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