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Chemical ID: 5874204
Chemical ID:
5874204
Name [?]:
3-[isobutyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(1-phenylethyl)propanamide
SMILES [?]:
CC(C)CN(CCC(=O)NC(C)c1ccccc1)C(=O)Nc2cccc(c2)C(F)(F)F
InChi [?]:
InChI=1/C23H28F3N3O2/c1-16(2)15-29(13-12-21(30)27-17(3)18-8-5-4-6-9-18)22(31)28-20-11-7-10-19(14-20)23(24,25)26/h4-11,14,16-17H,12-13,15H2,1-3H3,(H,27,30)(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,3,12,16,15,17,24,14,18,25,23,7,6,27,4,2,11,13,26,22,8,19,28,29,30,31,10,21,5,9,20/E:(1,2)(5,6)(8,9)(24,25,26)/rA:31cCCCCNCCCONCCCCCCCCCONCCCCCCCFFF/rB:s1;s2;s2;s4;s5;s6;s7;d8;s8;s10;s11;s11;s13;d14;s15;d16;d13s17;s5;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28F3N3O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1863 |
Area: | 677.119 |
Solvation: | -3.7417 |
Coulombic: | -71.5419 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 435.483 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.63 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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