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Chemical ID: 6024759
Chemical ID:
6024759
Name [?]:
N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-4-methyl-N-sec-butyl-benzamide
SMILES [?]:
CCC(C)N(CC(=O)N(Cc1ccc(cc1)F)Cc2c(ccs2)C)C(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C27H31FN2O2S/c1-5-21(4)30(27(32)23-10-6-19(2)7-11-23)18-26(31)29(17-25-20(3)14-15-33-25)16-22-8-12-24(28)13-9-22/h6-15,21H,5,16-18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,33,24,4,2,29,31,12,16,28,32,13,15,21,22,10,18,6,30,20,3,11,27,14,19,7,25,17,9,5,8,26,23/E:(6,7)(8,9)(10,11)(12,13)/rA:33cCCCCNCCONCCCCCCCFCCCCCSCCOCCCCCCC/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s14;s9;s18;d19;s20;d21;s19s22;s20;s5;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31FN2O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7083 |
Area: | 665.995 |
Solvation: | -3.94162 |
Coulombic: | -41.3493 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 466.612 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.35 |
LogP (Chemaxon): | 5.63 |
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
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