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Chemical ID: 6648224
Chemical ID:
6648224
Name [?]:
5-(4-chlorobenzoyl)-4-hydroxy-6-(4-methoxyphenyl)-4-(trifluoromethyl)hexahydropyrimidin-2-one
SMILES [?]:
COc1ccc(cc1)C2C(C(NC(=O)N2)(C(F)(F)F)O)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C19H16ClF3N2O4/c1-29-13-8-4-10(5-9-13)15-14(16(26)11-2-6-12(20)7-3-11)18(28,19(21,22)23)25-17(27)24-15/h2-9,14-15,28H,1H3,(H2,24,25,27)
InChi Info:
AuxInfo=1/1/N:1,24,28,5,7,25,27,4,8,6,23,26,3,10,9,21,13,11,16,29,17,18,19,15,12,22,14,20,2/E:(2,3)(4,5)(6,7)(8,9)(21,22,23)/rA:29cCOCCCCCCCCCNCONCFFFOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s9s13;s11;s16;s16;s16;s11;s10;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16ClF3N2O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 8.06693 |
Area: | 559.194 |
Solvation: | -5.91291 |
Coulombic: | -86.0179 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 428.789 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 4.15 |
LogP (Chemaxon): | 3.82 |
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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