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Chemical ID: 4017582
Chemical ID:
4017582
Name [?]:
4-(4-fluorophenyl)-N-[2-(trifluoromethyl)phenyl]-piperazine-1-carboxamide
SMILES [?]:
c1ccc(c(c1)C(F)(F)F)NC(=O)N2CCN(CC2)c3ccc(cc3)F
InChi [?]:
InChI=1/C18H17F4N3O/c19-13-5-7-14(8-6-13)24-9-11-25(12-10-24)17(26)23-16-4-2-1-3-15(16)18(20,21)22/h1-8H,9-12H2,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,22,24,21,25,16,18,15,19,23,20,5,4,12,7,26,8,9,10,11,17,14,13/E:(5,6)(7,8)(9,10)(11,12)(20,21,22)/rA:26nCCCCCCCFFFNCONCCNCCCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s4;s11;d12;s12;s14;s15;s16;s17;s14s18;s17;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17F4N3O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.12982 |
Area: | 518.072 |
Solvation: | -3.82198 |
Coulombic: | -59.52 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 367.341 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.95 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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