tert-butyl 4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl-(2-methylpropyl)amino]piperidine-1-carboxylate

C22H32ClF3N2O2 — CID 57428698

IUPACtert-butyl 4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl-(2-methylpropyl)amino]piperidine-1-carboxylate
SMILESCC(C)CN(Cc1cccc(Cl)c1C(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H32ClF3N2O2/c1-15(2)13-28(14-16-7-6-8-18(23)19(16)22(24,25)26)17-9-11-27(12-10-17)20(29)30-21(3,4)5/h6-8,15,17H,9-14H2,1-5H3
InChIKeyJGFCGOMSABGRKF-UHFFFAOYSA-N
MW448.96 g/mol
LogP6.22
Rot. Bonds5

About tert-butyl 4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl-(2-methylpropyl)amino]piperidine-1-carboxylate

tert-butyl 4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl-(2-methylpropyl)amino]piperidine-1-carboxylate (PubChem CID 57428698) has the molecular formula C22H32ClF3N2O2 and a molecular weight of 448.96 g/mol. Its IUPAC name is tert-butyl 4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl-(2-methylpropyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl-(2-methylpropyl)amino]piperidine-1-carboxylate
PubChem CID57428698
Molecular FormulaC22H32ClF3N2O2
Molecular Weight448.96 g/mol
Exact Mass448.21
IUPAC Nametert-butyl 4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl-(2-methylpropyl)amino]piperidine-1-carboxylate
SMILESCC(C)CN(Cc1cccc(Cl)c1C(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H32ClF3N2O2/c1-15(2)13-28(14-16-7-6-8-18(23)19(16)22(24,25)26)17-9-11-27(12-10-17)20(29)30-21(3,4)5/h6-8,15,17H,9-14H2,1-5H3
InChIKeyJGFCGOMSABGRKF-UHFFFAOYSA-N
XLogP6.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.96
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl-(2-methylpropyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl-(2-methylpropyl)amino]piperidine-1-carboxylate (CID 57428698) is tert-butyl 4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl-(2-methylpropyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl-(2-methylpropyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl-(2-methylpropyl)amino]piperidine-1-carboxylate is CC(C)CN(Cc1cccc(Cl)c1C(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl-(2-methylpropyl)amino]piperidine-1-carboxylate?
The InChIKey is JGFCGOMSABGRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClF3N2O2/c1-15(2)13-28(14-16-7-6-8-18(23)19(16)22(24,25)26)17-9-11-27(12-10-17)20(29)30-21(3,4)5/h6-8,15,17H,9-14H2,1-5H3.
What are the key properties of tert-butyl 4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl-(2-methylpropyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl-(2-methylpropyl)amino]piperidine-1-carboxylate has a molecular weight of 448.96 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-chloro-2-(trifluoromethyl)phenyl]methyl-(2-methylpropyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 57428698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).