tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]piperidine-1-carboxylate

C18H23F4NO4S — CID 51051547

IUPACtert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23F4NO4S/c1-17(2,3)27-16(24)23-6-4-12(5-7-23)11-28(25,26)15-9-13(18(20,21)22)8-14(19)10-15/h8-10,12H,4-7,11H2,1-3H3
InChIKeyWWKGAIKSKGGPMY-UHFFFAOYSA-N
MW425.44 g/mol
LogP4.27
Rot. Bonds3

About tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]piperidine-1-carboxylate

tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]piperidine-1-carboxylate (PubChem CID 51051547) has the molecular formula C18H23F4NO4S and a molecular weight of 425.44 g/mol. Its IUPAC name is tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]piperidine-1-carboxylate
PubChem CID51051547
Molecular FormulaC18H23F4NO4S
Molecular Weight425.44 g/mol
Exact Mass425.13
IUPAC Nametert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H23F4NO4S/c1-17(2,3)27-16(24)23-6-4-12(5-7-23)11-28(25,26)15-9-13(18(20,21)22)8-14(19)10-15/h8-10,12H,4-7,11H2,1-3H3
InChIKeyWWKGAIKSKGGPMY-UHFFFAOYSA-N
XLogP4.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 2810477
Tert-butyl 4-(phenylsulfonyl)piperidine-1-carboxylate
CID 11067343
Tert-butyl 3-(2,2-difluoro-2-(phenylsulfonyl)ethyl)-4-methylpyrrolidine-1-carboxylate
CID 163297752
Tert-butyl 3-(4-fluorophenyl)sulfanyl-4-fluorosulfonylpiperidine-1-carboxylate
CID 164671381
tert-Butyl 4-(2-(phenylsulfonyl)ethyl)piperidine-1-carboxylate
CID 23557498
tert-Butyl 4-((4-fluorophenyl)sulfonyl)piperidine-1-carboxylate
CID 11024351
Tert-butyl 4-(4-fluorophenyl)sulfinylpiperidine-1-carboxylate
CID 11695564
tert-butyl 4-[(E)-4-(3-fluoro-4-methylsulfanylphenyl)but-3-enyl]piperidine-1-carboxylate
CID 16035973
Tert-butyl 4-[4,4-difluoro-4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate
CID 16036082
4-(2-(4-Fluorophenylthio)eth-1-yl)-1-tert-butoxycarbonylpiperidine
CID 18187481
Tert-butyl 4-[2-(4-fluorophenyl)sulfonyl-2-methylpropyl]piperidine-1-carboxylate
CID 18374747
4-(2-(4-Fluorophenylsulfonyl)ethyl)-1-tert-butoxycarbonylpiperidine
CID 18374764

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]piperidine-1-carboxylate (CID 51051547) is tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2cc(F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]piperidine-1-carboxylate?
The InChIKey is WWKGAIKSKGGPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F4NO4S/c1-17(2,3)27-16(24)23-6-4-12(5-7-23)11-28(25,26)15-9-13(18(20,21)22)8-14(19)10-15/h8-10,12H,4-7,11H2,1-3H3.
What are the key properties of tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]piperidine-1-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-fluoro-5-(trifluoromethyl)phenyl]sulfonylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 51051547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).