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Chemical ID: 6023736
Chemical ID:
6023736
Name [?]:
N-[[(4-fluorophenyl)methyl-(2-thienylmethyl)carbamoyl]methyl]-N-sec-butyl-4-tert-butyl-benzamide
SMILES [?]:
CCC(C)N(CC(=O)N(Cc1ccc(cc1)F)Cc2cccs2)C(=O)c3ccc(cc3)C(C)(C)C
InChi [?]:
InChI=1/C29H35FN2O2S/c1-6-21(2)32(28(34)23-11-13-24(14-12-23)29(3,4)5)20-27(33)31(19-26-8-7-17-35-26)18-22-9-15-25(30)16-10-22/h7-17,21H,6,18-20H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,4,33,34,35,2,21,20,12,16,27,31,28,30,13,15,22,10,18,6,3,11,26,29,14,19,7,24,32,17,9,5,8,25,23/E:(3,4,5)(9,10)(11,12)(13,14)(15,16)/rA:35cCCCCNCCONCCCCCCCFCCCCCSCOCCCCCCCCCC/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s14;s9;s18;d19;s20;d21;s19s22;s5;d24;s24;s26;d27;s28;d29;d26s30;s29;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H35FN2O2S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.9024 |
Area: | 712.88 |
Solvation: | -3.91957 |
Coulombic: | -42.429 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 494.665 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.58 |
LogP (Chemaxon): | 6.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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