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Chemical ID: 5933066

COc1ccc(cc1)CN(Cc2ccccc2)Cc3ccc(o3)C(=O)Nc4ccccc4F

Chemical ID:

5933066

Name [?]:

5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(2-fluorophenyl)-furan-2-carboxamide

SMILES [?]:

COc1ccc(cc1)CN(Cc2ccccc2)Cc3ccc(o3)C(=O)Nc4ccccc4F

InChi [?]:

InChI=1/C27H25FN2O3/c1-32-22-13-11-21(12-14-22)18-30(17-20-7-3-2-4-8-20)19-23-15-16-26(33-23)27(31)29-25-10-6-5-9-24(25)28/h2-16H,17-19H2,1H3,(H,29,31)

InChi Info:

AuxInfo=1/1/N:1,15,14,16,30,29,13,17,31,28,5,7,4,8,20,21,11,9,18,12,6,3,19,32,27,22,24,33,26,10,25,2,23/E:(3,4)(7,8)(11,12)(13,14)/rA:33cCOCCCCCCCNCCCCCCCCCCCCOCONCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d15;d12s16;s10;s18;d19;s20;d21;s19s22;s22;d24;s24;s26;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₅FN₂O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	11.6037
Area:	694.383
Solvation:	-5.75585
Coulombic:	-49.349

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	444.497
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.95
LogP (Chemaxon):	4.49

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