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Chemical ID: 6820319

CC1CC[NH+](CC1)Cc2c(nnn2c3c(non3)N)C(=O)NN=Cc4ccc(cc4)C(F)(F)F

Chemical ID:

6820319

Name [?]:

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-1-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyleneamino]triazole-4-carboxamide

SMILES [?]:

CC1CC[NH+](CC1)Cc2c(nnn2c3c(non3)N)C(=O)NN=Cc4ccc(cc4)C(F)(F)F

InChi [?]:

InChI=1/C20H22F3N9O2/c1-12-6-8-31(9-7-12)11-15-16(26-30-32(15)18-17(24)28-34-29-18)19(33)27-25-10-13-2-4-14(5-3-13)20(21,22)23/h2-5,10,12H,6-9,11H2,1H3,(H2,24,28)(H,27,33)/p+1

InChi Info:

AuxInfo=1/1/N:1,26,30,27,29,3,7,4,6,24,8,2,25,28,9,10,15,14,20,31,32,33,34,19,23,11,22,16,18,12,5,13,21,17/E:(2,3)(4,5)(6,7)(8,9)(21,22,23)/rA:34nCCCCN+CCCCCNNNCCNONNCONNCCCCCCCCFFF/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d14s17;s15;s10;d20;s20;s22;w23;s24;s25;d26;s27;d28;d25s29;s28;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃F₃N₉O₂₊
All Atoms:	57
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	-16.3221
Area:	659.975
Solvation:	-32.8215
Coulombic:	-33.2889

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	478.451
H-Bond Donors:	4
H-Bond Acceptors:	5
XLogP:	4.43
LogP (Chemaxon):	2.99

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value