ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7212142

Cc1c(c(nn1C(C)C(=O)NC2CC[NH+](CC2)C(C)C)C(F)(F)F)Br

Chemical ID:

7212142

Name [?]:

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-isopropyl-3,4,5,6-tetrahydro-2H-pyridin-4-yl)-propanamide

SMILES [?]:

Cc1c(c(nn1C(C)C(=O)NC2CC[NH+](CC2)C(C)C)C(F)(F)F)Br

InChi [?]:

InChI=1/C16H24BrF3N4O/c1-9(2)23-7-5-12(6-8-23)21-15(25)11(4)24-10(3)13(17)14(22-24)16(18,19)20/h9,11-12H,5-8H2,1-4H3,(H,21,25)/p+1

InChi Info:

AuxInfo=1/1/N:19,20,1,8,13,17,14,16,18,2,7,12,3,4,9,21,25,22,23,24,11,5,15,6,10/E:(1,2)(5,6)(7,8)(18,19,20)/rA:25cCCCCNNCCCONCCCN+CCCCCCFFFBr/rB:s1;d2;s3;d4;s2s5;s6;s7;s7;d9;s9;s11;s12;s13;s14;s15;s12s16;s15;s18;s18;s4;s21;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₅BrF₃N₄O+
All Atoms:	50
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	-18.2669
Area:	561.681
Solvation:	-32.3089
Coulombic:	-14.7945

Bond Count [?]

All:	26
Single:	23
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	426.295
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.37
LogP (Chemaxon):	2.6

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