ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7355074

Chemical ID:

7355074

Name [?]:

1-[(4-bromo-2-fluoro-phenyl)carbamoylmethyl]piperidine-4-carboxamide

SMILES [?]:

c1cc(c(cc1Br)F)NC(=O)CN2CCC(CC2)C(=O)N

InChi [?]:

InChI=1/C14H17BrFN3O2/c15-10-1-2-12(11(16)7-10)18-13(20)8-19-5-3-9(4-6-19)14(17)21/h1-2,7,9H,3-6,8H2,(H2,17,21)(H,18,20)

InChi Info:

AuxInfo=1/1/N:1,2,15,17,14,18,5,12,16,6,4,3,10,19,7,8,21,9,13,11,20/E:(3,4)(5,6)/rA:21nCCCCCCBrFNCOCNCCCCCCON/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;s9;d10;s10;s12;s13;s14;s15;s16;s13s17;s16;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₇BrFN₃O₂
All Atoms:	38
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	7.93894
Area:	493.583
Solvation:	-4.40063
Coulombic:	-53.1849

Bond Count [?]

All:	22
Single:	17
Double:	5
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	358.206
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	0.95
LogP (Chemaxon):	0.71

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