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Chemical ID: 5819523
Chemical ID:
5819523
Name [?]:
ethyl 1-[2-[methylsulfonyl-[3-(trifluoromethyl)phenyl]-amino]acetyl]piperidine-4-carboxylate
SMILES [?]:
CCOC(=O)C1CCN(CC1)C(=O)CN(c2cccc(c2)C(F)(F)F)S(=O)(=O)C
InChi [?]:
InChI=1/C18H23F3N2O5S/c1-3-28-17(25)13-7-9-22(10-8-13)16(24)12-23(29(2,26)27)15-6-4-5-14(11-15)18(19,20)21/h4-6,11,13H,3,7-10,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,18,19,17,7,11,8,10,21,14,6,20,16,12,4,22,23,24,25,9,15,13,5,27,28,3,26/E:(7,8)(9,10)(19,20,21)(26,27)/CRV:29.6/rA:29cCCOCOCCCNCCCOCNCCCCCCCFFFSOOC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s20;s22;s22;s22;s15;d26;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H23F3N2O5S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0494 |
Area: | 616.539 |
Solvation: | -5.36412 |
Coulombic: | -57.4512 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 436.447 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.72 |
LogP (Chemaxon): | 1.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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