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Chemical ID: 6041921
Chemical ID:
6041921
Name [?]:
4-(4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
SMILES [?]:
c1ccc2c(c1)N(C(=O)CO2)CCCC(=O)NCc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C20H19F3N2O3/c21-20(22,23)15-6-3-5-14(11-15)12-24-18(26)9-4-10-25-16-7-1-2-8-17(16)28-13-19(25)27/h1-3,5-8,11H,4,9-10,12-13H2,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,21,13,20,22,6,3,14,12,24,18,10,19,23,5,4,15,8,25,26,27,28,17,7,16,9,11/E:(21,22,23)/rA:28nCCCCCCNCOCOCCCCONCCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s4s10;s7;s12;s13;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19F3N2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1299 |
Area: | 599.13 |
Solvation: | -4.84831 |
Coulombic: | -64.8418 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 392.372 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.12 |
LogP (Chemaxon): | 2.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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