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

C21H28F6N2O2 — CID 57428684

IUPACtert-butyl 4-[[2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(CCC(F)(F)F)Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H28F6N2O2/c1-19(2,3)31-18(30)28-11-8-16(9-12-28)29(13-10-20(22,23)24)14-15-6-4-5-7-17(15)21(25,26)27/h4-7,16H,8-14H2,1-3H3
InChIKeyLZLJZGJVQQWCFX-UHFFFAOYSA-N
MW454.46 g/mol
LogP5.86
Rot. Bonds5

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

tert-butyl 4-[[2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate (PubChem CID 57428684) has the molecular formula C21H28F6N2O2 and a molecular weight of 454.46 g/mol. Its IUPAC name is tert-butyl 4-[[2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate
PubChem CID57428684
Molecular FormulaC21H28F6N2O2
Molecular Weight454.46 g/mol
Exact Mass454.21
IUPAC Nametert-butyl 4-[[2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(CCC(F)(F)F)Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H28F6N2O2/c1-19(2,3)31-18(30)28-11-8-16(9-12-28)29(13-10-20(22,23)24)14-15-6-4-5-7-17(15)21(25,26)27/h4-7,16H,8-14H2,1-3H3
InChIKeyLZLJZGJVQQWCFX-UHFFFAOYSA-N
XLogP5.86
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.46
LogP ≤ 55.86
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-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate (CID 57428684) is tert-butyl 4-[[2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(CCC(F)(F)F)Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[[2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate?
The InChIKey is LZLJZGJVQQWCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F6N2O2/c1-19(2,3)31-18(30)28-11-8-16(9-12-28)29(13-10-20(22,23)24)14-15-6-4-5-7-17(15)21(25,26)27/h4-7,16H,8-14H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[[2-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate has a molecular weight of 454.46 g/mol, XLogP of 5.86, 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-(trifluoromethyl)phenyl]methyl-(3,3,3-trifluoropropyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 57428684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).