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Chemical ID: 4641271
Chemical ID:
4641271
Name [?]:
3-(4-bromophenyl)-N-isopropyl-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-7,9-diene-8-carboxamide
SMILES [?]:
CC(C)NC(=O)c1cc2n(n1)C(CC(N2)c3ccc(cc3)Br)C(F)(F)F
InChi [?]:
InChI=1/C17H18BrF3N4O/c1-9(2)22-16(26)13-8-15-23-12(10-3-5-11(18)6-4-10)7-14(17(19,20)21)25(15)24-13/h3-6,8-9,12,14,23H,7H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,3,17,21,18,20,13,8,2,16,19,14,7,12,9,5,23,22,24,25,26,4,15,11,10,6/E:(1,2)(3,4)(5,6)(19,20,21)/rA:26cCCCNCOCCCNNCCCNCCCCCCBrCFFF/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d7s10;s10;s12;s13;s9s14;s14;s16;d17;s18;d19;d16s20;s19;s12;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18BrF3N4O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.8136 |
Area: | 562.945 |
Solvation: | -3.26004 |
Coulombic: | -58.3673 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 431.25 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 5.16 |
LogP (Chemaxon): | 3.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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