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Chemical ID: 4017575
Chemical ID:
4017575
Name [?]:
4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-piperazine-1-carboxamide
SMILES [?]:
c1cc(cc(c1)NC(=O)N2CCN(CC2)c3ccc(cc3)F)C(F)(F)F
InChi [?]:
InChI=1/C18H17F4N3O/c19-14-4-6-16(7-5-14)24-8-10-25(11-9-24)17(26)23-15-3-1-2-13(12-15)18(20,21)22/h1-7,12H,8-11H2,(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,18,20,17,21,12,14,11,15,4,3,19,5,16,8,23,22,24,25,26,7,13,10,9/E:(4,5)(6,7)(8,9)(10,11)(20,21,22)/rA:26nCCCCCCNCONCCNCCCCCCCCFCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;s12;s13;s10s14;s13;s16;d17;s18;d19;d16s20;s19;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17F4N3O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.12069 |
Area: | 530.238 |
Solvation: | -4.13525 |
Coulombic: | -58.9856 |
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: | 3.96 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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