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Chemical ID: 6024371
Chemical ID:
6024371
Name [?]:
2-[[2-(4-fluorophenyl)acetyl]-isobutyl-amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CC(C)C)C(=O)Cc3ccc(cc3)F
InChi [?]:
InChI=1/C27H30F2N2O2S/c1-19(2)15-30(26(32)14-21-4-8-23(28)9-5-21)18-27(33)31(17-25-20(3)12-13-34-25)16-22-6-10-24(29)11-7-22/h4-13,19H,14-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:23,24,1,29,33,11,15,30,32,12,14,3,4,27,21,9,7,19,22,2,28,10,31,13,6,25,17,34,16,20,8,26,18,5/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:34nCCCCSCCNCCCCCCCFCOCNCCCCCOCCCCCCCF/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;s22;s22;s20;d25;s25;s27;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30F2N2O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8962 |
Area: | 704.994 |
Solvation: | -5.7286 |
Coulombic: | -42.4734 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 484.602 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.72 |
LogP (Chemaxon): | 5.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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