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Chemical ID: 6024446
Chemical ID:
6024446
Name [?]:
N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(2-pyrrolidin-1-ylethyl)cyclohexanecarboxamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CCN3CCCC3)C(=O)C4CCCCC4
InChi [?]:
InChI=1/C28H38FN3O2S/c1-22-13-18-35-26(22)20-32(19-23-9-11-25(29)12-10-23)27(33)21-31(17-16-30-14-5-6-15-30)28(34)24-7-3-2-4-8-24/h9-13,18,24H,2-8,14-17,19-21H2,1H3
InChi Info:
AuxInfo=1/0/N:1,33,32,34,25,26,31,35,11,15,12,14,3,24,27,22,21,4,9,7,19,2,10,30,13,6,17,28,16,23,20,8,18,29,5/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:35nCCCCSCCNCCCCCCCFCOCNCCNCCCCCOCCCCCC/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;s25;s23s26;s20;d28;s28;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H38FN3O2S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8862 |
Area: | 707.913 |
Solvation: | -4.81164 |
Coulombic: | -43.103 |
Bond Count [?]
All: | 38 |
Single: | 31 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 499.685 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.23 |
LogP (Chemaxon): | 4.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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