Chemical ID: 6155146

CCOC(=O)C1=CN(C=C(C1c2ccc(cc2)C(F)(F)F)C(=O)OCC)C(C)C
Chemical ID:
6155146
Name [?]:
diethyl 1-isopropyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
SMILES [?]:
CCOC(=O)C1=CN(C=C(C1c2ccc(cc2)C(F)(F)F)C(=O)OCC)C(C)C
InChi [?]:
InChI=1/C21H24F3NO4/c1-5-28-19(26)16-11-25(13(3)4)12-17(20(27)29-6-2)18(16)14-7-9-15(10-8-14)21(22,23)24/h7-13,18H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,28,29,2,25,13,17,14,16,7,9,27,12,15,6,10,11,4,22,18,19,20,21,8,5,23,3,24/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(19,20)(22,23,24)(26,27)(28,29)/rA:29nCCOCOCCNCCCCCCCCCCFFFCOOCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s10;s11;s12;d13;s14;d15;d12s16;s15;s18;s18;s18;s10;d22;s22;s24;s25;s8;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24F3NO4
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.3105
Area:570.345
Solvation:-2.94808
Coulombic:-64.7712
Bond Count [?]
All:30
Single:23
Double:7
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:411.415
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.97
LogP (Chemaxon):3.85

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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