tert-butyl 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate

C20H28F3NO4S — CID 59447405

IUPACtert-butyl 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H28F3NO4S/c1-18(2,3)28-17(25)24-11-9-14(10-12-24)19(4,5)29(26,27)16-8-6-7-15(13-16)20(21,22)23/h6-8,13-14H,9-12H2,1-5H3
InChIKeyPYVJYDPYDPBMRE-UHFFFAOYSA-N
MW435.51 g/mol
LogP4.90
Rot. Bonds3

About tert-butyl 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate (PubChem CID 59447405) has the molecular formula C20H28F3NO4S and a molecular weight of 435.51 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate
PubChem CID59447405
Molecular FormulaC20H28F3NO4S
Molecular Weight435.51 g/mol
Exact Mass435.17
IUPAC Nametert-butyl 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H28F3NO4S/c1-18(2,3)28-17(25)24-11-9-14(10-12-24)19(4,5)29(26,27)16-8-6-7-15(13-16)20(21,22)23/h6-8,13-14H,9-12H2,1-5H3
InChIKeyPYVJYDPYDPBMRE-UHFFFAOYSA-N
XLogP4.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-{[3-fluoro-5-(trifluoromethyl)benzenesulfonyl]methyl}piperidine-1-carboxylate
CID 51051547
Tert-butyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 2810477
Ethyl 4-(benzenesulfonyl)-4-phenylpiperidine-1-carboxylate
CID 44391487
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-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 42643314
Tert-butyl 4-[2-[[3-(2,2,2-trifluoroacetyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]sulfinyl]ethyl]piperidine-1-carboxylate
CID 9892277
tert-Butyl 4-((4-fluorophenyl)sulfonyl)piperidine-1-carboxylate
CID 11024351
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate (CID 59447405) is tert-butyl 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate?
The InChIKey is PYVJYDPYDPBMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3NO4S/c1-18(2,3)28-17(25)24-11-9-14(10-12-24)19(4,5)29(26,27)16-8-6-7-15(13-16)20(21,22)23/h6-8,13-14H,9-12H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate has a molecular weight of 435.51 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59447405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).