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Chemical ID: 6024988
Chemical ID:
6024988
Name [?]:
2-[[2-(4-fluorophenyl)acetyl]-(tetrahydrofuran-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CC3CCCO3)C(=O)Cc4ccc(cc4)F
InChi [?]:
InChI=1/C28H30F2N2O3S/c1-20-12-14-36-26(20)18-31(16-22-6-10-24(30)11-7-22)28(34)19-32(17-25-3-2-13-35-25)27(33)15-21-4-8-23(29)9-5-21/h4-12,14,25H,2-3,13,15-19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,24,23,31,35,11,15,32,34,12,14,3,25,4,29,9,21,7,19,2,30,10,33,13,22,6,27,17,36,16,8,20,28,18,26,5/E:(4,5)(6,7)(8,9)(10,11)/rA:36cCCCCSCCNCCCCCCCFCOCNCCCCCOCOCCCCCCCF/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;s22;s23;s24;s22s25;s20;d27;s27;s29;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H30F2N2O3S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0693 |
Area: | 723.227 |
Solvation: | -7.0114 |
Coulombic: | -49.6471 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 512.612 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.0 |
LogP (Chemaxon): | 4.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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