Chemical ID: 5161560

c1cc(oc1)c2cc(nc(n2)SCCCC(=O)NCc3ccncc3)C(F)(F)F
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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Descriptor Annotations

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