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Chemical ID: 7212142
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
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Experimental Annotations
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Descriptor Annotations
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