methyl 1-benzyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate

C17H21F3N2O3 — CID 88990979

IUPACmethyl 1-benzyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(CNC(=O)C(F)(F)F)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H21F3N2O3/c1-25-15(24)16(12-21-14(23)17(18,19)20)7-9-22(10-8-16)11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,21,23)
InChIKeyQCVXOYZDGPHSOE-UHFFFAOYSA-N
MW358.36 g/mol
LogP2.12
Rot. Bonds5

About methyl 1-benzyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate

methyl 1-benzyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate (PubChem CID 88990979) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is methyl 1-benzyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate
PubChem CID88990979
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Namemethyl 1-benzyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(CNC(=O)C(F)(F)F)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H21F3N2O3/c1-25-15(24)16(12-21-14(23)17(18,19)20)7-9-22(10-8-16)11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,21,23)
InChIKeyQCVXOYZDGPHSOE-UHFFFAOYSA-N
XLogP2.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-benzyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate (CID 88990979) is methyl 1-benzyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate is COC(=O)C1(CNC(=O)C(F)(F)F)CCN(Cc2ccccc2)CC1.
What is the InChIKey of methyl 1-benzyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate?
The InChIKey is QCVXOYZDGPHSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-25-15(24)16(12-21-14(23)17(18,19)20)7-9-22(10-8-16)11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,21,23).
What are the key properties of methyl 1-benzyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate?
methyl 1-benzyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate has a molecular weight of 358.36 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 88990979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).