Chemical ID: 6041992

CCC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F
Chemical ID:
6041992
Name [?]:
8-(1,1-dimethylpropyl)-5-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonylpropyl]-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
CCC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F
InChi [?]:
InChI=1/C28H34F3N3O3/c1-4-27(2,3)20-10-11-24-23(18-20)34(26(36)19-37-24)12-6-9-25(35)33-15-13-32(14-16-33)22-8-5-7-21(17-22)28(29,30)31/h5,7-8,10-11,17-18H,4,6,9,12-16,19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,4,5,2,30,18,31,29,19,7,8,17,24,26,23,27,33,11,15,6,32,28,10,9,20,13,3,34,35,36,37,25,22,12,21,14,16/E:(2,3)(13,14)(15,16)(29,30,31)/rA:37nCCCCCCCCCCCNCOCOCCCCONCCNCCCCCCCCCFFF/rB:s1;s2;s3;s3;s3;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;s9s15;s12;s17;s18;s19;d20;s20;s22;s23;s24;s25;s22s26;s25;s28;d29;s30;d31;d28s32;s32;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H34F3N3O3
All Atoms:37
Heavy Atoms:37
Chiral Atoms:0
ZAP Information [?]
Total:13.1967
Area:751.753
Solvation:-5.59712
Coulombic:-66.3354
Bond Count [?]
All:40
Single:32
Double:8
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:517.583
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:5.75
LogP (Chemaxon):5.06

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