Chemical ID: 4318629

COc1ccc(cc1)C(=O)N2C(C3CCCCC3=N2)(C(F)(F)F)O
Chemical ID:
4318629
Name [?]:
[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(4-methoxyphenyl)-methanone
SMILES [?]:
COc1ccc(cc1)C(=O)N2C(C3CCCCC3=N2)(C(F)(F)F)O
InChi [?]:
InChI=1/C16H17F3N2O3/c1-24-11-8-6-10(7-9-11)14(22)21-15(23,16(17,18)19)12-4-2-3-5-13(12)20-21/h6-9,12,23H,2-5H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,16,14,17,5,7,4,8,6,3,13,18,9,12,20,21,22,23,19,11,10,24,2/E:(6,7)(8,9)(17,18,19)/rA:24cCOCCCCCCCONCCCCCCCNCFFFO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s14;s15;s16;s13s17;s11d18;s12;s20;s20;s20;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H17F3N2O3
All Atoms:24
Heavy Atoms:24
Chiral Atoms:2
ZAP Information [?]
Total:8.39308
Area:479.64
Solvation:-3.59791
Coulombic:-61.4556
Bond Count [?]
All:26
Single:21
Double:5
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:342.313
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.98
LogP (Chemaxon):4.32

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