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Chemical ID: 5563004

CN(CC(=O)Nc1ccc(c(c1)C(F)(F)F)Cl)CC(=O)Nc2cc(ccc2[N+](=O)[O-])Cl

Chemical ID:

5563004

Name [?]:

2-[(5-chloro-2-nitro-phenyl)carbamoylmethyl-methyl-amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]-acetamide

SMILES [?]:

CN(CC(=O)Nc1ccc(c(c1)C(F)(F)F)Cl)CC(=O)Nc2cc(ccc2[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C18H15Cl2F3N4O4/c1-26(9-17(29)25-14-6-10(19)2-5-15(14)27(30)31)8-16(28)24-11-3-4-13(20)12(7-11)18(21,22)23/h2-7H,8-9H2,1H3,(H,24,28)(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,25,8,9,26,23,12,3,18,24,7,11,10,22,27,4,19,13,31,17,14,15,16,6,21,2,28,5,20,29,30/E:(21,22,23)(30,31)/CRV:27.5/rA:31cCNCCONCCCCCCCFFFClCCONCCCCCCN+OO-Cl/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s11;s13;s13;s13;s10;s2;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;d28;s28;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅Cl₂F₃N₄O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	6.7482
Area:	661.737
Solvation:	-9.79523
Coulombic:	-75.4362

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	479.237
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.12
LogP (Chemaxon):	4.19

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value