tert-butyl 4-[4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate

C22H32F3NO4S — CID 59234041

IUPACtert-butyl 4-[4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCCc2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H32F3NO4S/c1-21(2,3)30-20(27)26-13-11-16(12-14-26)7-5-6-8-17-9-10-19(31(4,28)29)18(15-17)22(23,24)25/h9-10,15-16H,5-8,11-14H2,1-4H3
InChIKeyIOFQCFIGNZORSZ-UHFFFAOYSA-N
MW463.56 g/mol
LogP5.47
Rot. Bonds6

About tert-butyl 4-[4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate (PubChem CID 59234041) has the molecular formula C22H32F3NO4S and a molecular weight of 463.56 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate
PubChem CID59234041
Molecular FormulaC22H32F3NO4S
Molecular Weight463.56 g/mol
Exact Mass463.20
IUPAC Nametert-butyl 4-[4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCCc2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H32F3NO4S/c1-21(2,3)30-20(27)26-13-11-16(12-14-26)7-5-6-8-17-9-10-19(31(4,28)29)18(15-17)22(23,24)25/h9-10,15-16H,5-8,11-14H2,1-4H3
InChIKeyIOFQCFIGNZORSZ-UHFFFAOYSA-N
XLogP5.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-{[3-fluoro-5-(trifluoromethyl)benzenesulfonyl]methyl}piperidine-1-carboxylate
CID 51051547
1-[4-[[4-(2,4-Difluorophenyl)-2-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]ethanone
CID 155212352
tert-butyl 4-[(E)-4-[4-methylsulfanyl-3-(trifluoromethyl)phenyl]but-3-enyl]piperidine-1-carboxylate
CID 16035972
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
Tert-butyl 4-[2-(4-fluorophenyl)sulfonyl-2-methylpropyl]piperidine-1-carboxylate
CID 18374747
Tert-butyl 4-((4-(trifluoromethyl)phenyl)sulfonyl)piperidine-1-carboxylate
CID 18538712
Tert-butyl 4-((4-(trifluoromethyl)phenyl)thio)piperidine-1-carboxylate
CID 18539202
3-[4-[Ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]-1,3-oxazinan-2-one
CID 21978564
Tert-butyl 4-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfanylmethyl]piperidine-1-carboxylate
CID 24952520
Tert-butyl 4-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonylpiperidine-1-carboxylate
CID 57883335
Tert-butyl 4-[2,3-difluoro-6-(2-fluoro-4-methylphenyl)sulfanylphenyl]piperidine-1-carboxylate
CID 58149947

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate (CID 59234041) is tert-butyl 4-[4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCCc2ccc(S(C)(=O)=O)c(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate?
The InChIKey is IOFQCFIGNZORSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3NO4S/c1-21(2,3)30-20(27)26-13-11-16(12-14-26)7-5-6-8-17-9-10-19(31(4,28)29)18(15-17)22(23,24)25/h9-10,15-16H,5-8,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate is sourced from PubChem (CID 59234041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).