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Chemical ID: 6023753
Chemical ID:
6023753
Name [?]:
N-[[(4-fluorophenyl)methyl-(2-thienylmethyl)carbamoyl]methyl]-3-phenyl-N-sec-butyl-prop-2-enamide
SMILES [?]:
CCC(C)N(CC(=O)N(Cc1ccc(cc1)F)Cc2cccs2)C(=O)C=Cc3ccccc3
InChi [?]:
InChI=1/C27H29FN2O2S/c1-3-21(2)30(26(31)16-13-22-8-5-4-6-9-22)20-27(32)29(19-25-10-7-17-33-25)18-23-11-14-24(28)15-12-23/h4-17,21H,3,18-20H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,4,2,31,30,32,21,29,33,20,12,16,27,13,15,26,22,10,18,6,3,28,11,14,19,24,7,17,9,5,25,8,23/E:(5,6)(8,9)(11,12)(14,15)/rA:33cCCCCNCCONCCCCCCCFCCCCCSCOCCCCCCCC/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;w26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H29FN2O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8424 |
Area: | 654.922 |
Solvation: | -4.53061 |
Coulombic: | -40.8966 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 464.596 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.04 |
LogP (Chemaxon): | 5.28 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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