ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5988734

CCCCc1ccc(cc1)C(=O)N2CCCCC2c3nc(no3)c4ccc(cc4)F

Chemical ID:

5988734

Name [?]:

(4-butylphenyl)-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-piperidyl]-methanone

SMILES [?]:

CCCCc1ccc(cc1)C(=O)N2CCCCC2c3nc(no3)c4ccc(cc4)F

InChi [?]:

InChI=1/C24H26FN3O2/c1-2-3-6-17-8-10-19(11-9-17)24(29)28-16-5-4-7-21(28)23-26-22(27-30-23)18-12-14-20(25)15-13-18/h8-15,21H,2-7,16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,16,15,4,17,6,10,7,9,25,29,26,28,14,5,24,8,27,18,21,19,11,30,20,22,13,12,23/E:(8,9)(10,11)(12,13)(14,15)/rA:30cCCCCCCCCCCCONCCCCCCNCNOCCCCCCF/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;s16;s13s17;s18;d19;s20;d21;s19s22;s21;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₆FN₃O₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	12.259
Area:	634.347
Solvation:	-3.59965
Coulombic:	-35.8377

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	407.481
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.59
LogP (Chemaxon):	5.68

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