1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxylic acid

C16H18F3NO4 — CID 167933952

IUPAC1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxylic acid
SMILESCC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H18F3NO4/c1-10(14(21)20-8-6-11(7-9-20)15(22)23)24-13-5-3-2-4-12(13)16(17,18)19/h2-5,10-11H,6-9H2,1H3,(H,22,23)
InChIKeyLTMRNKRKRXJTQF-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.80
Rot. Bonds4

About 1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxylic acid

1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxylic acid (PubChem CID 167933952) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxylic acid
PubChem CID167933952
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxylic acid
SMILESCC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H18F3NO4/c1-10(14(21)20-8-6-11(7-9-20)15(22)23)24-13-5-3-2-4-12(13)16(17,18)19/h2-5,10-11H,6-9H2,1H3,(H,22,23)
InChIKeyLTMRNKRKRXJTQF-UHFFFAOYSA-N
XLogP2.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxamide
CID 95289341
1-[4-(methylamino)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119562344
1-(3-aminopyrrolidin-1-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119482866
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119646730
(2S,3S)-2-methyl-1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-3-carboxylic acid
CID 122115787
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 119595189
1-[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-4-carboxylic acid
CID 124695068
(2S)-1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one
CID 124694275
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one;hydrochloride
CID 119436429
1-[2-(2,6-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 54793718
1-[2-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 54793798
2-(2-chlorophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417497

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxylic acid (CID 167933952) is 1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxylic acid is CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxylic acid?
The InChIKey is LTMRNKRKRXJTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-10(14(21)20-8-6-11(7-9-20)15(22)23)24-13-5-3-2-4-12(13)16(17,18)19/h2-5,10-11H,6-9H2,1H3,(H,22,23).
What are the key properties of 1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxylic acid?
1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxylic acid has a molecular weight of 345.32 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 167933952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).