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Chemical ID: 3906290
Chemical ID:
3906290
Name [?]:
N-[cyclopentylcarbamoyl-(4-dimethylaminophenyl)-methyl]-N-(4-fluorophenyl)-furan-2-carboxamide
SMILES [?]:
CN(C)c1ccc(cc1)C(C(=O)NC2CCCC2)N(c3ccc(cc3)F)C(=O)c4ccco4
InChi [?]:
InChI=1/C26H28FN3O3/c1-29(2)21-13-9-18(10-14-21)24(25(31)28-20-6-3-4-7-20)30(22-15-11-19(27)12-16-22)26(32)23-8-5-17-33-23/h5,8-17,20,24H,3-4,6-7H2,1-2H3,(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,3,16,17,31,15,18,30,6,8,22,24,5,9,21,25,32,7,23,14,4,20,29,10,11,27,26,13,2,19,12,28,33/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)(15,16)/rA:33cCNCCCCCCCCCONCCCCCNCCCCCCFCOCCCCO/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;s16;s14s17;s10;s19;s20;d21;s22;d23;d20s24;s23;s19;d27;s27;d29;s30;d31;s29s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28FN3O3 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8977 |
Area: | 647.039 |
Solvation: | -4.27824 |
Coulombic: | -59.223 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 449.517 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.21 |
LogP (Chemaxon): | 4.31 |
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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