tert-butyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylate

C18H24F3NO4S — CID 67054684

IUPACtert-butyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H24F3NO4S/c1-16(2,3)26-15(23)22-10-8-17(4,9-11-22)27(24,25)14-7-5-6-13(12-14)18(19,20)21/h5-7,12H,8-11H2,1-4H3
InChIKeyNBPYEMSLKAMRRB-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.27
Rot. Bonds2

About tert-butyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylate

tert-butyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylate (PubChem CID 67054684) has the molecular formula C18H24F3NO4S and a molecular weight of 407.45 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylate
PubChem CID67054684
Molecular FormulaC18H24F3NO4S
Molecular Weight407.45 g/mol
Exact Mass407.14
IUPAC Nametert-butyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H24F3NO4S/c1-16(2,3)26-15(23)22-10-8-17(4,9-11-22)27(24,25)14-7-5-6-13(12-14)18(19,20)21/h5-7,12H,8-11H2,1-4H3
InChIKeyNBPYEMSLKAMRRB-UHFFFAOYSA-N
XLogP4.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylate (CID 67054684) is tert-butyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylate?
The InChIKey is NBPYEMSLKAMRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO4S/c1-16(2,3)26-15(23)22-10-8-17(4,9-11-22)27(24,25)14-7-5-6-13(12-14)18(19,20)21/h5-7,12H,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylate?
tert-butyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 67054684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).