2-tert-butyl-2-[2,2,2-trifluoroethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid

C20H26F6N2O2 — CID 87923662

IUPAC2-tert-butyl-2-[2,2,2-trifluoroethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1(N(Cc2ccccc2C(F)(F)F)CC(F)(F)F)CCCCN1C(=O)O
InChIInChI=1S/C20H26F6N2O2/c1-17(2,3)18(10-6-7-11-28(18)16(29)30)27(13-19(21,22)23)12-14-8-4-5-9-15(14)20(24,25)26/h4-5,8-9H,6-7,10-13H2,1-3H3,(H,29,30)
InChIKeyLKZOBTXCOGYGMQ-UHFFFAOYSA-N
MW440.43 g/mol
LogP5.98
Rot. Bonds4

About 2-tert-butyl-2-[2,2,2-trifluoroethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid

2-tert-butyl-2-[2,2,2-trifluoroethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid (PubChem CID 87923662) has the molecular formula C20H26F6N2O2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 2-tert-butyl-2-[2,2,2-trifluoroethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-2-[2,2,2-trifluoroethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid
PubChem CID87923662
Molecular FormulaC20H26F6N2O2
Molecular Weight440.43 g/mol
Exact Mass440.19
IUPAC Name2-tert-butyl-2-[2,2,2-trifluoroethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1(N(Cc2ccccc2C(F)(F)F)CC(F)(F)F)CCCCN1C(=O)O
InChIInChI=1S/C20H26F6N2O2/c1-17(2,3)18(10-6-7-11-28(18)16(29)30)27(13-19(21,22)23)12-14-8-4-5-9-15(14)20(24,25)26/h4-5,8-9H,6-7,10-13H2,1-3H3,(H,29,30)
InChIKeyLKZOBTXCOGYGMQ-UHFFFAOYSA-N
XLogP5.98
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.43
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-[2,2,2-trifluoroethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-2-[2,2,2-trifluoroethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid (CID 87923662) is 2-tert-butyl-2-[2,2,2-trifluoroethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-2-[2,2,2-trifluoroethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-2-[2,2,2-trifluoroethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid is CC(C)(C)C1(N(Cc2ccccc2C(F)(F)F)CC(F)(F)F)CCCCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-2-[2,2,2-trifluoroethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid?
The InChIKey is LKZOBTXCOGYGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F6N2O2/c1-17(2,3)18(10-6-7-11-28(18)16(29)30)27(13-19(21,22)23)12-14-8-4-5-9-15(14)20(24,25)26/h4-5,8-9H,6-7,10-13H2,1-3H3,(H,29,30).
What are the key properties of 2-tert-butyl-2-[2,2,2-trifluoroethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid?
2-tert-butyl-2-[2,2,2-trifluoroethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid has a molecular weight of 440.43 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-[2,2,2-trifluoroethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 87923662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).