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Chemical ID: 6476771
Chemical ID:
6476771
Name [?]:
[4-[3-chloro-5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]-methanone
SMILES [?]:
c1cc(ccc1C(=O)N2CCCN(CC2)c3c(cc(cn3)C(F)(F)F)Cl)OC(F)(F)F
InChi [?]:
InChI=1/C19H16ClF6N3O2/c20-15-10-13(18(21,22)23)11-27-16(15)28-6-1-7-29(9-8-28)17(30)12-2-4-14(5-3-12)31-19(24,25)26/h2-5,10-11H,1,6-9H2
InChi Info:
AuxInfo=1/0/N:11,1,5,2,4,12,10,14,15,18,20,6,19,3,17,16,7,22,28,26,23,24,25,29,30,31,21,13,9,8,27/E:(2,3)(4,5)(21,22,23)(24,25,26)/rA:31nCCCCCCCONCCCNCCCCCCCNCFFFClOCFFF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;s13;s9s14;s13;s16;d17;s18;d19;d16s20;s19;s22;s22;s22;s17;s3;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16ClF6N3O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.1656 |
Area: | 596.614 |
Solvation: | -3.74972 |
Coulombic: | -79.852 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 467.792 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.93 |
LogP (Chemaxon): | 4.64 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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