Chemical ID: 5116772

Cc1ccc(cc1)C2CC(n3c(c(c(n3)C(=O)NCCOC)Cl)N2)C(F)(F)F
Chemical ID:
5116772
Name [?]:
7-chloro-N-(2-methoxyethyl)-4-(p-tolyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-diene-8-carboxamide
SMILES [?]:
Cc1ccc(cc1)C2CC(n3c(c(c(n3)C(=O)NCCOC)Cl)N2)C(F)(F)F
InChi [?]:
InChI=1/C18H20ClF3N4O2/c1-10-3-5-11(6-4-10)12-9-13(18(20,21)22)26-16(24-12)14(19)15(25-26)17(27)23-7-8-28-2/h3-6,12-13,24H,7-9H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,22,3,7,4,6,19,20,9,2,5,8,10,13,14,12,16,25,23,26,27,28,18,24,15,11,17,21/E:(3,4)(5,6)(20,21,22)/rA:28cCCCCCCCCCCNCCCNCONCCOCClNCFFF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s13;s11d14;s14;d16;s16;s18;s19;s20;s21;s13;s8s12;s10;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H20ClF3N4O2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:2
ZAP Information [?]
Total:10.1838
Area:606.927
Solvation:-4.98937
Coulombic:-65.8775
Bond Count [?]
All:30
Single:24
Double:6
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:416.825
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:4.27
LogP (Chemaxon):2.72

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue