Chemical ID: 3943300

Cc1c(c(nc(n1)SCC(=O)Nc2ccccc2C(F)(F)F)O)Cc3ccccc3
Chemical ID:
3943300
Name [?]:
2-(5-benzyl-4-hydroxy-6-methyl-pyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
Cc1c(c(nc(n1)SCC(=O)Nc2ccccc2C(F)(F)F)O)Cc3ccccc3
InChi [?]:
InChI=1/C21H18F3N3O2S/c1-13-15(11-14-7-3-2-4-8-14)19(29)27-20(25-13)30-12-18(28)26-17-10-6-5-9-16(17)21(22,23)24/h2-10H,11-12H2,1H3,(H,26,28)(H,25,27,29)
InChi Info:
AuxInfo=1/1/N:1,28,27,29,16,15,26,30,17,14,24,9,2,25,3,18,13,10,4,6,19,20,21,22,7,12,5,11,23,8/E:(3,4)(7,8)(22,23,24)/rA:30nCCCCNCNSCCONCCCCCCCFFFOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s19;s19;s4;s3;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H18F3N3O2S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:11.4397
Area:619.413
Solvation:-4.04565
Coulombic:-68.6587
Bond Count [?]
All:32
Single:22
Double:10
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:433.448
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:4.35
LogP (Chemaxon):5.56

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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