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Chemical ID: 4688300

c1cc(cc(c1)NC(=O)NNC(=O)C=C2CCN(CC2)c3ccc(cc3)[N+](=O)[O-])C(F)(F)F

Chemical ID:

4688300

Name [?]:

3-[2-[1-(4-nitrophenyl)-4-piperidylidene]acetyl]amino-1-[3-(trifluoromethyl)phenyl]-urea

SMILES [?]:

c1cc(cc(c1)NC(=O)NNC(=O)C=C2CCN(CC2)c3ccc(cc3)[N+](=O)[O-])C(F)(F)F

InChi [?]:

InChI=1/C21H20F3N5O4/c22-21(23,24)15-2-1-3-16(13-15)25-20(31)27-26-19(30)12-14-8-10-28(11-9-14)17-4-6-18(7-5-17)29(32)33/h1-7,12-13H,8-11H2,(H,26,30)(H2,25,27,31)

InChi Info:

AuxInfo=1/1/N:1,2,6,22,26,23,25,16,20,17,19,14,4,15,3,5,21,24,12,8,30,31,32,33,7,11,10,18,27,13,9,28,29/E:(4,5)(6,7)(8,9)(10,11)(22,23,24)(32,33)/CRV:29.5/rA:33nCCCCCCNCONNCOCCCCNCCCCCCCCN+OO-CFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;d12;s12;d14;s15;s16;s17;s18;s15s19;s18;s21;d22;s23;d24;d21s25;s24;d27;s27;s3;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀F₃N₅O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	6.71029
Area:	675.367
Solvation:	-10.1739
Coulombic:	-85.962

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	463.41
H-Bond Donors:	3
H-Bond Acceptors:	9
XLogP:	3.41
LogP (Chemaxon):	4.15

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

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Chemical Mix	Source	External ID	Descriptor	Value