Chemical ID: 5149968

COc1cccc(c1)C2CC(n3c(c(cn3)C(=O)NCCCN4CCOCC4)N2)C(F)(F)F
Chemical ID:
5149968
Name [?]:
4-(3-methoxyphenyl)-N-(3-morpholinopropyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-diene-7-carboxamide
SMILES [?]:
COc1cccc(c1)C2CC(n3c(c(cn3)C(=O)NCCCN4CCOCC4)N2)C(F)(F)F
InChi [?]:
InChI=1/C22H28F3N5O3/c1-32-16-5-2-4-15(12-16)18-13-19(22(23,24)25)30-20(28-18)17(14-27-30)21(31)26-6-3-7-29-8-10-33-11-9-29/h2,4-5,12,14,18-19,28H,3,6-11,13H2,1H3,(H,26,31)
InChi Info:
AuxInfo=1/1/N:1,5,21,6,4,20,22,24,28,25,27,8,10,15,7,3,14,9,11,13,17,30,31,32,33,19,16,29,23,12,18,2,26/E:(8,9)(10,11)(23,24,25)/rA:33cCOCCCCCCCCCNCCCNCONCCCNCCOCCNCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;s12;d13;s14;s12d15;s14;d17;s17;s19;s20;s21;s22;s23;s24;s25;s26;s23s27;s9s13;s11;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H28F3N5O3
All Atoms:33
Heavy Atoms:33
Chiral Atoms:2
ZAP Information [?]
Total:9.83307
Area:682.843
Solvation:-7.23802
Coulombic:-74.8986
Bond Count [?]
All:36
Single:30
Double:6
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:467.485
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:3.21
LogP (Chemaxon):1.59

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Descriptor Annotations

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