4-[[3-amino-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid

C21H23F3N2O3 — CID 68706156

IUPAC4-[[3-amino-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
SMILESNc1cc(COCC2(c3ccccc3)CCN(C(=O)O)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O3/c22-21(23,24)17-10-15(11-18(25)12-17)13-29-14-20(16-4-2-1-3-5-16)6-8-26(9-7-20)19(27)28/h1-5,10-12H,6-9,13-14,25H2,(H,27,28)
InChIKeyMFRLAJYOKPPTBT-UHFFFAOYSA-N
MW408.42 g/mol
LogP4.52
Rot. Bonds5

About 4-[[3-amino-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid

4-[[3-amino-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid (PubChem CID 68706156) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 4-[[3-amino-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-amino-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
PubChem CID68706156
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name4-[[3-amino-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
SMILESNc1cc(COCC2(c3ccccc3)CCN(C(=O)O)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H23F3N2O3/c22-21(23,24)17-10-15(11-18(25)12-17)13-29-14-20(16-4-2-1-3-5-16)6-8-26(9-7-20)19(27)28/h1-5,10-12H,6-9,13-14,25H2,(H,27,28)
InChIKeyMFRLAJYOKPPTBT-UHFFFAOYSA-N
XLogP4.52
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-amino-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[[3-amino-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid (CID 68706156) is 4-[[3-amino-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[3-amino-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[[3-amino-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid is Nc1cc(COCC2(c3ccccc3)CCN(C(=O)O)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[3-amino-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The InChIKey is MFRLAJYOKPPTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c22-21(23,24)17-10-15(11-18(25)12-17)13-29-14-20(16-4-2-1-3-5-16)6-8-26(9-7-20)19(27)28/h1-5,10-12H,6-9,13-14,25H2,(H,27,28).
What are the key properties of 4-[[3-amino-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
4-[[3-amino-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid has a molecular weight of 408.42 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-amino-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid is sourced from PubChem (CID 68706156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).