ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5907417

Cc1ccccc1CC(=O)N2CCN(CC2)c3ccc(cc3)NC(=O)c4ccccc4F

Chemical ID:

5907417

Name [?]:

2-fluoro-N-[4-[4-[2-(o-tolyl)acetyl]piperazin-1-yl]phenyl]-benzamide

SMILES [?]:

Cc1ccccc1CC(=O)N2CCN(CC2)c3ccc(cc3)NC(=O)c4ccccc4F

InChi [?]:

InChI=1/C26H26FN3O2/c1-19-6-2-3-7-20(19)18-25(31)30-16-14-29(15-17-30)22-12-10-21(11-13-22)28-26(32)23-8-4-5-9-24(23)27/h2-13H,14-18H2,1H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,4,5,28,29,3,6,27,30,19,21,18,22,13,15,12,16,8,2,7,20,17,26,31,9,24,32,23,14,11,10,25/E:(10,11)(12,13)(14,15)(16,17)/rA:32nCCCCCCCCCONCCNCCCCCCCCNCOCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆FN₃O₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6792
Area:	661.859
Solvation:	-5.86731
Coulombic:	-47.163

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	431.502
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.76
LogP (Chemaxon):	4.92

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