tert-butyl 4-[2-methylpropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate

C22H33F3N2O2 — CID 57428661

IUPACtert-butyl 4-[2-methylpropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
SMILESCC(C)CN(Cc1ccccc1C(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H33F3N2O2/c1-16(2)14-27(15-17-8-6-7-9-19(17)22(23,24)25)18-10-12-26(13-11-18)20(28)29-21(3,4)5/h6-9,16,18H,10-15H2,1-5H3
InChIKeyWJTNEUSUANZYBQ-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.56
Rot. Bonds5

About tert-butyl 4-[2-methylpropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate

tert-butyl 4-[2-methylpropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate (PubChem CID 57428661) has the molecular formula C22H33F3N2O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is tert-butyl 4-[2-methylpropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-methylpropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
PubChem CID57428661
Molecular FormulaC22H33F3N2O2
Molecular Weight414.51 g/mol
Exact Mass414.25
IUPAC Nametert-butyl 4-[2-methylpropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
SMILESCC(C)CN(Cc1ccccc1C(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H33F3N2O2/c1-16(2)14-27(15-17-8-6-7-9-19(17)22(23,24)25)18-10-12-26(13-11-18)20(28)29-21(3,4)5/h6-9,16,18H,10-15H2,1-5H3
InChIKeyWJTNEUSUANZYBQ-UHFFFAOYSA-N
XLogP5.56
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methylpropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-methylpropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate (CID 57428661) is tert-butyl 4-[2-methylpropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-methylpropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-methylpropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate is CC(C)CN(Cc1ccccc1C(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-methylpropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The InChIKey is WJTNEUSUANZYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N2O2/c1-16(2)14-27(15-17-8-6-7-9-19(17)22(23,24)25)18-10-12-26(13-11-18)20(28)29-21(3,4)5/h6-9,16,18H,10-15H2,1-5H3.
What are the key properties of tert-butyl 4-[2-methylpropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[2-methylpropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate has a molecular weight of 414.51 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methylpropyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 57428661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).