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Chemical ID: 7212091
Chemical ID:
7212091
Name [?]:
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-methyl-3,4,5,6-tetrahydro-2H-pyridin-4-yl)-propanamide
SMILES [?]:
CC(C(=O)NC1CC[NH+](CC1)C)n2c(c(c(n2)C(F)(F)F)Cl)C3CC3
InChi [?]:
InChI=1/C16H22ClF3N4O/c1-9(15(25)21-11-5-7-23(2)8-6-11)24-13(10-3-4-10)12(17)14(22-24)16(18,19)20/h9-11H,3-8H2,1-2H3,(H,21,25)/p+1
InChi Info:
AuxInfo=1/1/N:1,12,24,25,7,11,8,10,2,23,6,15,14,16,3,18,22,19,20,21,5,17,9,13,4/E:(3,4)(5,6)(7,8)(18,19,20)/rA:25cCCCONCCCN+CCCNCCCNCFFFClCCC/rB:s1;s2;d3;s3;s5;s6;s7;s8;s9;s6s10;s9;s2;s13;d14;s15;s13d16;s16;s18;s18;s18;s15;s14;s23;s23s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H23ClF3N4O+ |
All Atoms: | 48 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.4927 |
Area: | 550.699 |
Solvation: | -34.2602 |
Coulombic: | -14.5574 |
Bond Count [?]
All: | 27 |
Single: | 24 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 379.828 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.52 |
LogP (Chemaxon): | 1.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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