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Chemical ID: 3914619
Chemical ID:
3914619
Name [?]:
N-[cyclohexylcarbamoyl-(4-methoxyphenyl)-methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
SMILES [?]:
COc1ccc(cc1)C(C(=O)NC2CCCCC2)N(Cc3ccc(cc3)F)C(=O)c4cccs4
InChi [?]:
InChI=1/C27H29FN2O3S/c1-33-23-15-11-20(12-16-23)25(26(31)29-22-6-3-2-4-7-22)30(27(32)24-8-5-17-34-24)18-19-9-13-21(28)14-10-19/h5,8-17,22,25H,2-4,6-7,18H2,1H3,(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,16,15,17,32,14,18,31,22,26,5,7,23,25,4,8,33,20,21,6,24,13,3,30,9,10,28,27,12,19,11,29,2,34/E:(3,4)(6,7)(9,10)(11,12)(13,14)(15,16)/rA:34cCOCCCCCCCCONCCCCCCNCCCCCCCFCOCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s15;s16;s13s17;s9;s19;s20;s21;d22;s23;d24;d21s25;s24;s19;d28;s28;d30;s31;d32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H29FN2O3S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.979 |
Area: | 663.014 |
Solvation: | -4.59631 |
Coulombic: | -54.6502 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 480.595 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.96 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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