ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3939522

CCc1ccccc1NC(=O)N2CCC(CC2)NC(=O)c3ccc(cc3)F

Chemical ID:

3939522

Name [?]:

N-(2-ethylphenyl)-4-(4-fluorobenzoyl)amino-piperidine-1-carboxamide

SMILES [?]:

CCc1ccccc1NC(=O)N2CCC(CC2)NC(=O)c3ccc(cc3)F

InChi [?]:

InChI=1/C21H24FN3O2/c1-2-15-5-3-4-6-19(15)24-21(27)25-13-11-18(12-14-25)23-20(26)16-7-9-17(22)10-8-16/h3-10,18H,2,11-14H2,1H3,(H,23,26)(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,2,5,6,4,7,22,26,23,25,14,16,13,17,3,21,24,15,8,19,10,27,18,9,12,20,11/E:(7,8)(9,10)(11,12)(13,14)/rA:27nCCCCCCCCNCONCCCCCNCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s15;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄FN₃O₂
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	10.8714
Area:	586.966
Solvation:	-3.80278
Coulombic:	-56.7713

Bond Count [?]

All:	29
Single:	21
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	369.433
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.67
LogP (Chemaxon):	2.71

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