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Chemical ID: 5874706
Chemical ID:
5874706
Name [?]:
2-methyl-N-[3-[[3-(trifluoromethyl)phenyl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]propyl]propanamide
SMILES [?]:
CC(C)C(=O)NCCCN(c1cccc(c1)C(F)(F)F)C(=O)Nc2cccc(c2)C(F)(F)F
InChi [?]:
InChI=1/C22H23F6N3O2/c1-14(2)19(32)29-10-5-11-31(18-9-4-7-16(13-18)22(26,27)28)20(33)30-17-8-3-6-15(12-17)21(23,24)25/h3-4,6-9,12-14H,5,10-11H2,1-2H3,(H,29,32)(H,30,33)
InChi Info:
AuxInfo=1/1/N:1,3,26,13,8,27,14,25,12,7,9,29,16,2,28,15,24,11,4,21,30,17,31,32,33,18,19,20,6,23,10,5,22/E:(1,2)(23,24,25)(26,27,28)/rA:33nCCCCONCCCNCCCCCCCFFFCONCCCCCCCFFF/rB:s1;s2;s2;d4;s4;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s17;s17;s10;d21;s21;s23;s24;d25;s26;d27;d24s28;s28;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23F6N3O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6106 |
Area: | 682.246 |
Solvation: | -4.44551 |
Coulombic: | -88.728 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 475.427 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.88 |
LogP (Chemaxon): | 5.32 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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