ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6816677

c1ccc2c(c1)c(cc([nH+]2)N3CCN(CC3)c4ccc(cc4)F)C(=O)Nc5ccc(cc5)F

Chemical ID:

6816677

Name [?]:

N-(4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-1H-quinoline-4-carboxamide

SMILES [?]:

c1ccc2c(c1)c(cc([nH+]2)N3CCN(CC3)c4ccc(cc4)F)C(=O)Nc5ccc(cc5)F

InChi [?]:

InChI=1/C26H22F2N4O/c27-18-5-9-20(10-6-18)29-26(33)23-17-25(30-24-4-2-1-3-22(23)24)32-15-13-31(14-16-32)21-11-7-19(28)8-12-21/h1-12,17H,13-16H2,(H,29,33)/p+1

InChi Info:

AuxInfo=1/1/N:1,2,6,3,29,31,19,21,28,32,18,22,13,15,12,16,8,30,20,27,17,5,7,4,9,24,33,23,26,10,14,11,25/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:33nCCCCCCCCCN+NCCNCCCCCCCCFCONCCCCCCF/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s9;s11;s12;s13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;s20;s7;d24;s24;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃F₂N₄O+
All Atoms:	56
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	-19.5541
Area:	644.828
Solvation:	-35.6748
Coulombic:	-34.1382

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	445.484
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.17
LogP (Chemaxon):	6.39

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