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Chemical ID: 5149968
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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