Chemical ID: 6476771

c1cc(ccc1C(=O)N2CCCN(CC2)c3c(cc(cn3)C(F)(F)F)Cl)OC(F)(F)F
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

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Descriptor Annotations

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