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Chemical ID: 6006829

COc1ccc(cc1)NC(=O)CNC(=O)CN(Cc2ccccc2)C(=O)c3ccccc3F

Chemical ID:

6006829

Name [?]:

N-benzyl-2-fluoro-N-[(4-methoxyphenyl)carbamoylmethylcarbamoylmethyl]benzamide

SMILES [?]:

COc1ccc(cc1)NC(=O)CNC(=O)CN(Cc2ccccc2)C(=O)c3ccccc3F

InChi [?]:

InChI=1/C25H24FN3O4/c1-33-20-13-11-19(12-14-20)28-23(30)15-27-24(31)17-29(16-18-7-3-2-4-8-18)25(32)21-9-5-6-10-22(21)26/h2-14H,15-17H2,1H3,(H,27,31)(H,28,30)

InChi Info:

AuxInfo=1/1/N:1,22,21,23,29,30,20,24,28,31,5,7,4,8,12,18,16,19,6,3,27,32,10,14,25,33,13,9,17,11,15,26,2/E:(3,4)(7,8)(11,12)(13,14)/rA:33nCOCCCCCCNCOCNCOCNCCCCCCCCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;s17;s18;s19;d20;s21;d22;d19s23;s17;d25;s25;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄FN₃O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3069
Area:	691.927
Solvation:	-6.99132
Coulombic:	-70.1879

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	449.474
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.27
LogP (Chemaxon):	2.86

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

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Chemical Mix	Source	External ID	Descriptor	Value