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Chemical ID: 6117435
Chemical ID:
6117435
Name [?]:
9-chloro-3-phenyl-N-(1-phenylethyl)-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-7,9-diene-8-carboxamide
SMILES [?]:
CC(c1ccccc1)NC(=O)c2c(c3n(n2)C(CC(N3)c4ccccc4)C(F)(F)F)Cl
InChi [?]:
InChI=1/C22H20ClF3N4O/c1-13(14-8-4-2-5-9-14)27-21(31)19-18(23)20-28-16(15-10-6-3-7-11-15)12-17(22(24,25)26)30(20)29-19/h2-11,13,16-17,28H,12H2,1H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,6,24,5,7,23,25,4,8,22,26,18,2,3,21,19,17,13,12,14,10,27,31,28,29,30,9,20,16,15,11/E:(4,5)(6,7)(8,9)(10,11)(24,25,26)/rA:31cCCCCCCCCNCOCCCNNCCCNCCCCCCCFFFCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s10;s12;d13;s14;d12s15;s15;s17;s18;s14s19;s19;s21;d22;s23;d24;d21s25;s17;s27;s27;s27;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20ClF3N4O |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 12.0753 |
Area: | 637.997 |
Solvation: | -3.87466 |
Coulombic: | -60.6101 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 448.868 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 6.26 |
LogP (Chemaxon): | 4.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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