tert-butyl 4-[1-(4-chlorophenyl)-2-(trifluoromethylsulfonylamino)ethyl]piperidine-1-carboxylate

C19H26ClF3N2O4S — CID 71219472

IUPACtert-butyl 4-[1-(4-chlorophenyl)-2-(trifluoromethylsulfonylamino)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CNS(=O)(=O)C(F)(F)F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H26ClF3N2O4S/c1-18(2,3)29-17(26)25-10-8-14(9-11-25)16(13-4-6-15(20)7-5-13)12-24-30(27,28)19(21,22)23/h4-7,14,16,24H,8-12H2,1-3H3
InChIKeyWQDJUYCDLWABCH-UHFFFAOYSA-N
MW470.94 g/mol
LogP4.51
Rot. Bonds5

About tert-butyl 4-[1-(4-chlorophenyl)-2-(trifluoromethylsulfonylamino)ethyl]piperidine-1-carboxylate

tert-butyl 4-[1-(4-chlorophenyl)-2-(trifluoromethylsulfonylamino)ethyl]piperidine-1-carboxylate (PubChem CID 71219472) has the molecular formula C19H26ClF3N2O4S and a molecular weight of 470.94 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-chlorophenyl)-2-(trifluoromethylsulfonylamino)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-chlorophenyl)-2-(trifluoromethylsulfonylamino)ethyl]piperidine-1-carboxylate
PubChem CID71219472
Molecular FormulaC19H26ClF3N2O4S
Molecular Weight470.94 g/mol
Exact Mass470.13
IUPAC Nametert-butyl 4-[1-(4-chlorophenyl)-2-(trifluoromethylsulfonylamino)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(CNS(=O)(=O)C(F)(F)F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H26ClF3N2O4S/c1-18(2,3)29-17(26)25-10-8-14(9-11-25)16(13-4-6-15(20)7-5-13)12-24-30(27,28)19(21,22)23/h4-7,14,16,24H,8-12H2,1-3H3
InChIKeyWQDJUYCDLWABCH-UHFFFAOYSA-N
XLogP4.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 112538815
tert-butyl 4-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 143382792
tert-butyl 4-[1-(4-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate
CID 155674403
tert-butyl 4-[1-(4-chlorophenyl)propylcarbamoyl]piperidine-1-carboxylate
CID 24613419
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CID 175975859
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
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tert-butyl 4-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]sulfamoylmethyl]piperidine-1-carboxylate
CID 70155834
tert-butyl 4-[fluoro-(4-hydroxyphenyl)methyl]piperidine-1-carboxylate
CID 83855819
tert-butyl 4-[1-(4-chlorophenyl)-1-hydroxypropyl]piperidine-1-carboxylate
CID 70946864
tert-butyl 4-[(S)-hydroxy-[4-(methylsulfamoyl)phenyl]methyl]piperidine-1-carboxylate
CID 86336771

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)-2-(trifluoromethylsulfonylamino)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-chlorophenyl)-2-(trifluoromethylsulfonylamino)ethyl]piperidine-1-carboxylate (CID 71219472) is tert-butyl 4-[1-(4-chlorophenyl)-2-(trifluoromethylsulfonylamino)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-chlorophenyl)-2-(trifluoromethylsulfonylamino)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-chlorophenyl)-2-(trifluoromethylsulfonylamino)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(CNS(=O)(=O)C(F)(F)F)c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-chlorophenyl)-2-(trifluoromethylsulfonylamino)ethyl]piperidine-1-carboxylate?
The InChIKey is WQDJUYCDLWABCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClF3N2O4S/c1-18(2,3)29-17(26)25-10-8-14(9-11-25)16(13-4-6-15(20)7-5-13)12-24-30(27,28)19(21,22)23/h4-7,14,16,24H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(4-chlorophenyl)-2-(trifluoromethylsulfonylamino)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[1-(4-chlorophenyl)-2-(trifluoromethylsulfonylamino)ethyl]piperidine-1-carboxylate has a molecular weight of 470.94 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-chlorophenyl)-2-(trifluoromethylsulfonylamino)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71219472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).