ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5889693

CC1CCN(CC1)c2ccc(cc2C(=O)N3CCCCC3)NC(=O)Nc4cccc(c4)F

Chemical ID:

5889693

Name [?]:

3-(3-fluorophenyl)-1-[4-(4-methyl-1-piperidyl)-3-(1-piperidylcarbonyl)phenyl]-urea

SMILES [?]:

CC1CCN(CC1)c2ccc(cc2C(=O)N3CCCCC3)NC(=O)Nc4cccc(c4)F

InChi [?]:

InChI=1/C25H31FN4O2/c1-18-10-14-29(15-11-18)23-9-8-21(17-22(23)24(31)30-12-3-2-4-13-30)28-25(32)27-20-7-5-6-19(26)16-20/h5-9,16-18H,2-4,10-15H2,1H3,(H2,27,28,32)

InChi Info:

AuxInfo=1/1/N:1,19,18,20,28,29,27,10,9,3,7,17,21,4,6,31,12,2,30,26,11,13,8,14,23,32,25,22,5,16,15,24/E:(3,4)(10,11)(12,13)(14,15)/rA:32nCCCCNCCCCCCCCCONCCCCCNCONCCCCCCF/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;d14;s14;s16;s17;s18;s19;s16s20;s11;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₁FN₄O₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6175
Area:	656.886
Solvation:	-4.80463
Coulombic:	-60.9095

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	438.538
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.64
LogP (Chemaxon):	4.83

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