ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6006986

Cc1ccc(cc1)NC(=O)CNC(=O)CN(Cc2ccc(cc2)F)C(=O)c3cccc(c3)Cl

Chemical ID:

6006986

Name [?]:

3-chloro-N-[(4-fluorophenyl)methyl]-N-(p-tolylcarbamoylmethylcarbamoylmethyl)benzamide

SMILES [?]:

Cc1ccc(cc1)NC(=O)CNC(=O)CN(Cc2ccc(cc2)F)C(=O)c3cccc(c3)Cl

InChi [?]:

InChI=1/C25H23ClFN3O3/c1-17-5-11-22(12-6-17)29-23(31)14-28-24(32)16-30(15-18-7-9-21(27)10-8-18)25(33)19-3-2-4-20(26)13-19/h2-13H,14-16H2,1H3,(H,28,32)(H,29,31)

InChi Info:

AuxInfo=1/1/N:1,29,28,30,3,7,19,23,20,22,4,6,32,11,17,15,2,18,27,31,21,5,9,13,25,33,24,12,8,16,10,14,26/E:(5,6)(7,8)(9,10)(11,12)/rA:33nCCCCCCCNCOCNCOCNCCCCCCCFCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s13;s15;s16;s17;s18;d19;s20;d21;d18s22;s21;s16;d25;s25;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃ClFN₃O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.4967
Area:	710.209
Solvation:	-5.2585
Coulombic:	-64.5245

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	467.92
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.41
LogP (Chemaxon):	4.1

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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