Chemical ID: 5819523

CCOC(=O)C1CCN(CC1)C(=O)CN(c2cccc(c2)C(F)(F)F)S(=O)(=O)C
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue