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Chemical ID: 6140887

c1cc(ccc1c2cc(nc(n2)SCC(=O)NCc3ccncc3)C(F)(F)F)F

Chemical ID:

6140887

Name [?]:

2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-pyridylmethyl)acetamide

SMILES [?]:

c1cc(ccc1c2cc(nc(n2)SCC(=O)NCc3ccncc3)C(F)(F)F)F

InChi [?]:

InChI=1/C19H14F4N4OS/c20-14-3-1-13(2-4-14)15-9-16(19(21,22)23)27-18(26-15)29-11-17(28)25-10-12-5-7-24-8-6-12/h1-9H,10-11H2,(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,20,24,21,23,8,18,14,19,6,3,7,9,15,11,25,29,26,27,28,22,17,12,10,16,13/E:(1,2)(3,4)(5,6)(7,8)(21,22,23)/rA:29nCCCCCCCCCNCNSCCONCCCCNCCCFFFF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;d7s11;s11;s13;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s9;s25;s25;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₄F₄N₄OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2946
Area:	623.581
Solvation:	-5.29489
Coulombic:	-59.6181

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	422.4
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.13
LogP (Chemaxon):	3.82

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value