Chemical ID: 3939356

CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc3ccc(c(c3)C(F)(F)F)Cl
Chemical ID:
3939356
Name [?]:
7-acetamido-N,N-bis(7-acetamido-9-azabicyclo[3.3.1]non-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILES [?]:
CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc3ccc(c(c3)C(F)(F)F)Cl
InChi [?]:
InChI=1/C18H21ClF3N3O2/c1-10(26)23-12-7-13-3-2-4-14(8-12)25(13)17(27)24-11-5-6-16(19)15(9-11)18(20,21)22/h5-6,9,12-14H,2-4,7-8H2,1H3,(H,23,26)(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,9,8,10,18,19,6,12,22,2,17,5,7,11,21,20,14,23,27,24,25,26,4,16,13,3,15/E:(3,4)(7,8)(13,14)(20,21,22)/rA:27cCCONCCCCCCCCNCONCCCCCCCFFFCl/rB:s1;d2;s2;s4;s5;s6;s7;s8;s9;s10;s5s11;s7s11;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;s23;s23;s23;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H21ClF3N3O2
All Atoms:27
Heavy Atoms:27
Chiral Atoms:2
ZAP Information [?]
Total:10.2348
Area:566.774
Solvation:-3.93458
Coulombic:-67.44
Bond Count [?]
All:29
Single:24
Double:5
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:403.826
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.59
LogP (Chemaxon):2.89

Name Annotations

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Descriptor Annotations

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