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Chemical ID: 7350944
Chemical ID:
7350944
Name [?]:
2-[ethyl-[[2-(trifluoromethyl)phenyl]carbamoylmethyl]amino]-N-(3-nitrophenyl)-acetamide
SMILES [?]:
CCN(CC(=O)Nc1cccc(c1)[N+](=O)[O-])CC(=O)Nc2ccccc2C(F)(F)F
InChi [?]:
InChI=1/C19H19F3N4O4/c1-2-25(11-17(27)23-13-6-5-7-14(10-13)26(29)30)12-18(28)24-16-9-4-3-8-15(16)19(20,21)22/h3-10H,2,11-12H2,1H3,(H,23,27)(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,2,24,23,10,9,11,25,22,13,4,17,8,12,26,21,5,18,27,28,29,30,7,20,3,14,6,19,15,16/E:(20,21,22)(29,30)/CRV:26.5/rA:30cCCNCCONCCCCCCN+OO-CCONCCCCCCCFFF/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s12;d14;s14;s3;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19F3N4O4 |
All Atoms: | 49 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.82881 |
Area: | 625.177 |
Solvation: | -10.8006 |
Coulombic: | -74.9689 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 424.374 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.66 |
LogP (Chemaxon): | 3.5 |
Name Annotations
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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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