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Chemical ID: 4454774
Chemical ID:
4454774
Name [?]:
1-(2-chlorobenzoyl)-N-[4-(trifluoromethyl)phenyl]-piperidine-4-carboxamide
SMILES [?]:
c1ccc(c(c1)C(=O)N2CCC(CC2)C(=O)Nc3ccc(cc3)C(F)(F)F)Cl
InChi [?]:
InChI=1/C20H18ClF3N2O2/c21-17-4-2-1-3-16(17)19(28)26-11-9-13(10-12-26)18(27)25-15-7-5-14(6-8-15)20(22,23)24/h1-8,13H,9-12H2,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,20,22,19,23,11,13,10,14,12,21,18,5,4,15,7,24,28,25,26,27,17,9,16,8/E:(5,6)(7,8)(9,10)(11,12)(22,23,24)/rA:28nCCCCCCCONCCCCCCONCCCCCCCFFFCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;s11;s12;s9s13;s12;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18ClF3N2O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4807 |
Area: | 585.228 |
Solvation: | -4.15003 |
Coulombic: | -56.97 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 410.817 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.39 |
LogP (Chemaxon): | 4.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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