Chemical ID: 4059512

COc1ccc(c(c1)OC)NC(=O)N2CCN(CC2)c3cccc(c3)C(F)(F)F
Chemical ID:
4059512
Name [?]:
N-(2,4-dimethoxyphenyl)-4-[3-(trifluoromethyl)phenyl]-piperazine-1-carboxamide
SMILES [?]:
COc1ccc(c(c1)OC)NC(=O)N2CCN(CC2)c3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C20H22F3N3O3/c1-28-16-6-7-17(18(13-16)29-2)24-19(27)26-10-8-25(9-11-26)15-5-3-4-14(12-15)20(21,22)23/h3-7,12-13H,8-11H2,1-2H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,10,22,23,21,4,5,16,18,15,19,25,8,24,20,3,6,7,12,26,27,28,29,11,17,14,13,2,9/E:(8,9)(10,11)(21,22,23)/rA:29nCOCCCCCCOCNCONCCNCCCCCCCCCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s12;s14;s15;s16;s17;s14s18;s17;s20;d21;s22;d23;d20s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22F3N3O3
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:9.72714
Area:596.69
Solvation:-5.1901
Coulombic:-69.8517
Bond Count [?]
All:31
Single:24
Double:7
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:409.402
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.62
LogP (Chemaxon):3.93

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Descriptor Annotations

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