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

C22H32F3NO3S — CID 59234060

IUPACtert-butyl 4-[4-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate
SMILESCS(=O)c1ccc(CCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1C(F)(F)F
InChIInChI=1S/C22H32F3NO3S/c1-21(2,3)29-20(27)26-13-11-16(12-14-26)7-5-6-8-17-9-10-19(30(4)28)18(15-17)22(23,24)25/h9-10,15-16H,5-8,11-14H2,1-4H3
InChIKeyQUTNKPSLCUVFPS-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.80
Rot. Bonds6

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

tert-butyl 4-[4-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate (PubChem CID 59234060) has the molecular formula C22H32F3NO3S and a molecular weight of 447.56 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate
PubChem CID59234060
Molecular FormulaC22H32F3NO3S
Molecular Weight447.56 g/mol
Exact Mass447.21
IUPAC Nametert-butyl 4-[4-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate
SMILESCS(=O)c1ccc(CCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1C(F)(F)F
InChIInChI=1S/C22H32F3NO3S/c1-21(2,3)29-20(27)26-13-11-16(12-14-26)7-5-6-8-17-9-10-19(30(4)28)18(15-17)22(23,24)25/h9-10,15-16H,5-8,11-14H2,1-4H3
InChIKeyQUTNKPSLCUVFPS-UHFFFAOYSA-N
XLogP5.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-(4-methylsulfinylphenyl)butyl]piperidine-1-carboxylate;tert-butyl 4-[4-(4-methylsulfonylphenyl)butyl]piperidine-1-carboxylate
CID 159337359
tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate
CID 59234126
tert-butyl 4-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxylate
CID 58808114
tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate
CID 143388255
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 3-[3-(4-amino-3-chlorophenyl)propyl]pyrrolidine-1-carboxylate
CID 143704360
3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
CID 134385902
tert-butyl 4-[4-(3-bromo-2-methylphenyl)butyl]piperidine-1-carboxylate
CID 170321990
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl 4-[2-(4-ethylphenoxy)ethyl]piperidine-1-carboxylate
CID 143255517

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate (CID 59234060) is tert-butyl 4-[4-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate is CS(=O)c1ccc(CCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[4-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate?
The InChIKey is QUTNKPSLCUVFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3NO3S/c1-21(2,3)29-20(27)26-13-11-16(12-14-26)7-5-6-8-17-9-10-19(30(4)28)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-methylsulfinyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate is sourced from PubChem (CID 59234060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).