Chemical ID: 4782357

COc1ccc(cc1)C(=O)Nc2ccc(nc2)N3CCN(CC3)c4c(cccn4)C(F)(F)F
Chemical ID:
4782357
Name [?]:
4-methoxy-N-[6-[4-[3-(trifluoromethyl)-2-pyridyl]piperazin-1-yl]-3-pyridyl]-benzamide
SMILES [?]:
COc1ccc(cc1)C(=O)Nc2ccc(nc2)N3CCN(CC3)c4c(cccn4)C(F)(F)F
InChi [?]:
InChI=1/C23H22F3N5O2/c1-33-18-7-4-16(5-8-18)22(32)29-17-6-9-20(28-15-17)30-11-13-31(14-12-30)21-19(23(24,25)26)3-2-10-27-21/h2-10,15H,11-14H2,1H3,(H,29,32)
InChi Info:
AuxInfo=1/1/N:1,27,26,5,7,13,4,8,14,28,19,23,20,22,17,6,12,3,25,15,24,9,30,31,32,33,29,16,11,18,21,10,2/E:(4,5)(7,8)(11,12)(13,14)(24,25,26)/rA:33nCOCCCCCCCONCCCCNCNCCNCCCCCCCNCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;s21;s18s22;s21;s24;d25;s26;d27;d24s28;s25;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H22F3N5O2
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:10.7307
Area:653.222
Solvation:-5.59983
Coulombic:-70.3127
Bond Count [?]
All:36
Single:26
Double:10
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:457.448
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.8
LogP (Chemaxon):4.73

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Descriptor Annotations

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