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Chemical ID: 6024782
Chemical ID:
6024782
Name [?]:
N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-3-methoxy-N-sec-butyl-benzamide
SMILES [?]:
CCC(C)N(CC(=O)N(Cc1ccc(cc1)F)Cc2c(ccs2)C)C(=O)c3cccc(c3)OC
InChi [?]:
InChI=1/C27H31FN2O3S/c1-5-20(3)30(27(32)22-7-6-8-24(15-22)33-4)18-26(31)29(17-25-19(2)13-14-34-25)16-21-9-11-23(28)12-10-21/h6-15,20H,5,16-18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,4,34,2,29,28,30,12,16,13,15,21,22,32,10,18,6,20,3,11,27,14,31,19,7,25,17,9,5,8,26,33,23/E:(9,10)(11,12)/rA:34cCCCCNCCONCCCCCCCFCCCCCSCCOCCCCCCOC/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s14;s9;s18;d19;s20;d21;s19s22;s20;s5;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31FN2O3S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6574 |
Area: | 680.337 |
Solvation: | -5.35099 |
Coulombic: | -47.522 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 482.611 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.83 |
LogP (Chemaxon): | 4.91 |
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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