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Chemical ID: 4037987
Chemical ID:
4037987
Name [?]:
4-(4-fluorophenyl)-N-(4-tert-butylphenyl)-piperazine-1-carboxamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)NC(=O)N2CCN(CC2)c3ccc(cc3)F
InChi [?]:
InChI=1/C21H26FN3O/c1-21(2,3)16-4-8-18(9-5-16)23-20(26)25-14-12-24(13-15-25)19-10-6-17(22)7-11-19/h4-11H,12-15H2,1-3H3,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,3,4,6,10,22,24,7,9,21,25,16,18,15,19,5,23,8,20,12,2,26,11,17,14,13/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:26nCCCCCCCCCCNCONCCNCCCCCCCCF/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;s16;s17;s14s18;s17;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26FN3O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7594 |
Area: | 567.401 |
Solvation: | -3.4256 |
Coulombic: | -41.6278 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 355.449 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.85 |
LogP (Chemaxon): | 5.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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