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Chemical ID: 5339847

c1cc(c(cc1C(=O)N2CCN(CC2)c3ccc(cc3[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])N4CCCCC4

Chemical ID:

5339847

Name [?]:

[3-nitro-4-(1-piperidyl)phenyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-methanone

SMILES [?]:

c1cc(c(cc1C(=O)N2CCN(CC2)c3ccc(cc3[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])N4CCCCC4

InChi [?]:

InChI=1/C23H24F3N5O5/c24-23(25,26)17-5-7-19(21(15-17)31(35)36)28-10-12-29(13-11-28)22(32)16-4-6-18(20(14-16)30(33)34)27-8-2-1-3-9-27/h4-7,14-15H,1-3,8-13H2

InChi Info:

AuxInfo=1/0/N:34,33,35,1,17,2,16,32,36,11,13,10,14,5,19,6,18,3,15,4,20,7,24,25,26,27,31,12,9,28,21,8,29,30,22,23/E:(2,3)(8,9)(10,11)(12,13)(24,25,26)(33,34)(35,36)/CRV:30.5,31.5/rA:36nCCCCCCCONCCNCCCCCCCCN+OO-CFFFN+OO-NCCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;s9s13;s12;s15;d16;s17;d18;d15s19;s20;d21;s21;s18;s24;s24;s24;s4;d28;s28;s3;s31;s32;s33;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄F₃N₅O₅
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	-0.174
Area:	685.754
Solvation:	-17.3179
Coulombic:	-66.747

Bond Count [?]

All:	39
Single:	30
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	507.463
H-Bond Donors:	0
H-Bond Acceptors:	10
XLogP:	4.92
LogP (Chemaxon):	4.92

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value