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Chemical ID: 6433951

Cc1cccc(c1)Oc2cc(cc(c2)[N+](=O)[O-])NC(=O)c3cc4nc(cc(n4n3)C(F)(F)F)c5ccccc5

Chemical ID:

6433951

Name [?]:

N-[3-(3-methylphenoxy)-5-nitro-phenyl]-3-phenyl-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene-8-carboxamide

SMILES [?]:

Cc1cccc(c1)Oc2cc(cc(c2)[N+](=O)[O-])NC(=O)c3cc4nc(cc(n4n3)C(F)(F)F)c5ccccc5

InChi [?]:

InChI=1/C27H18F3N5O4/c1-16-6-5-9-20(10-16)39-21-12-18(11-19(13-21)35(37)38)31-26(36)23-15-25-32-22(17-7-3-2-4-8-17)14-24(27(28,29)30)34(25)33-23/h2-15H,1H3,(H,31,36)

InChi Info:

AuxInfo=1/1/N:1,37,36,38,4,3,35,39,5,7,12,10,14,26,22,2,34,11,13,6,9,25,21,27,23,19,30,31,32,33,18,24,29,28,15,20,16,17,8/E:(3,4)(7,8)(28,29,30)(37,38)/CRV:35.5/rA:39nCCCCCCCOCCCCCCN+OO-NCOCCCNCCCNNCFFFCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;d9s13;s13;d15;s15;s11;s18;d19;s19;s21;d22;s23;d24;s25;d26;s23s27;d21s28;s27;s30;s30;s30;s25;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₁₈F₃N₅O₄
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	0

ZAP Information [?]

Total:	9.28237
Area:	753.413
Solvation:	-9.55295
Coulombic:	-71.0845

Bond Count [?]

All:	43
Single:	28
Double:	15
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	533.458
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.68
LogP (Chemaxon):	6.95

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