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Chemical ID: 4250360
Chemical ID:
4250360
Name [?]:
N,N-dimethyl-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]-benzamide
SMILES [?]:
CN(C)C(=O)c1ccc(cc1)n2c3c(c(n2)C(F)(F)F)CCCC3
InChi [?]:
InChI=1/C17H18F3N3O/c1-22(2)16(24)11-7-9-12(10-8-11)23-14-6-4-3-5-13(14)15(21-23)17(18,19)20/h7-10H,3-6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,22,23,21,24,7,11,8,10,6,9,14,13,15,4,17,18,19,20,16,2,12,5/E:(1,2)(7,8)(9,10)(18,19,20)/rA:24nCNCCOCCCCCCNCCCNCFFFCCCC/rB:s1;s2;s2;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;s12d15;s15;s17;s17;s17;s14;s21;s22;s13s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18F3N3O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.49427 |
Area: | 496.898 |
Solvation: | -2.92818 |
Coulombic: | -41.8384 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 337.34 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.31 |
LogP (Chemaxon): | 3.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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