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Chemical ID: 4642944
Chemical ID:
4642944
Name [?]:
4-(4-bromophenyl)-7-chloro-N-cyclohexyl-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-diene-8-carboxamide
SMILES [?]:
c1cc(ccc1C2CC(n3c(c(c(n3)C(=O)NC4CCCCC4)Cl)N2)C(F)(F)F)Br
InChi [?]:
InChI=1/C20H21BrClF3N4O/c21-12-8-6-11(7-9-12)14-10-15(20(23,24)25)29-18(27-14)16(22)17(28-29)19(30)26-13-4-2-1-3-5-13/h6-9,13-15,27H,1-5,10H2,(H,26,30)
InChi Info:
AuxInfo=1/1/N:21,20,22,19,23,1,5,2,4,8,6,3,18,7,9,12,13,11,15,26,30,24,27,28,29,17,25,14,10,16/E:(2,3)(4,5)(6,7)(8,9)(23,24,25)/rA:30cCCCCCCCCCNCCCNCONCCCCCCClNCFFFBr/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;d11;s12;s10d13;s13;d15;s15;s17;s18;s19;s20;s21;s18s22;s12;s7s11;s9;s26;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21BrClF3N4O |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.5934 |
Area: | 632.575 |
Solvation: | -3.22094 |
Coulombic: | -59.534 |
Bond Count [?]
All: | 33 |
Single: | 27 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 505.759 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 6.65 |
LogP (Chemaxon): | 4.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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