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Chemical ID: 5892319
Chemical ID:
5892319
Name [?]:
5-(2-fluorobenzoyl)amino-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-sec-butyl-benzamide
SMILES [?]:
CCC(C)NC(=O)c1cc(ccc1N2CCN(CC2)c3ccccc3OC)NC(=O)c4ccccc4F
InChi [?]:
InChI=1/C29H33FN4O3/c1-4-20(2)31-29(36)23-19-21(32-28(35)22-9-5-6-10-24(22)30)13-14-25(23)33-15-17-34(18-16-33)26-11-7-8-12-27(26)37-3/h5-14,19-20H,4,15-18H2,1-3H3,(H,31,36)(H,32,35)
InChi Info:
AuxInfo=1/1/N:1,4,27,2,33,34,22,23,32,35,21,24,11,12,15,19,16,18,9,3,10,31,8,36,13,20,25,29,6,37,5,28,14,17,30,7,26/E:(15,16)(17,18)/rA:37cCCCCNCOCCCCCCNCCNCCCCCCCCOCNCOCCCCCCF/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;s14;s15;s16;s17;s14s18;s17;s20;d21;s22;d23;d20s24;s25;s26;s10;s28;d29;s29;s31;d32;s33;d34;d31s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H33FN4O3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2872 |
Area: | 759.526 |
Solvation: | -7.70097 |
Coulombic: | -65.8633 |
Bond Count [?]
All: | 40 |
Single: | 29 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 504.596 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 5.73 |
LogP (Chemaxon): | 5.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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