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Chemical ID: 5161560
Chemical ID:
5161560
Name [?]:
4-[4-(2-furyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-pyridylmethyl)butanamide
SMILES [?]:
c1cc(oc1)c2cc(nc(n2)SCCCC(=O)NCc3ccncc3)C(F)(F)F
InChi [?]:
InChI=1/C19H17F3N4O2S/c20-19(21,22)16-11-14(15-3-1-9-28-15)25-18(26-16)29-10-2-4-17(27)24-12-13-5-7-23-8-6-13/h1,3,5-9,11H,2,4,10,12H2,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,14,2,15,21,25,22,24,5,13,7,19,20,6,3,8,16,10,26,27,28,29,23,18,11,9,17,4,12/E:(5,6)(7,8)(20,21,22)/rA:29nCCCOCCCCNCNSCCCCONCCCCNCCCFFF/rB:s1;d2;s3;d1s4;s3;s6;d7;s8;d9;d6s10;s10;s12;s13;s14;s15;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s8;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17F3N4O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6878 |
Area: | 653.797 |
Solvation: | -4.65715 |
Coulombic: | -63.1269 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 422.425 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.38 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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