5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid

C15H16F3NO4 — CID 122117455

IUPAC5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C15H16F3NO4/c1-9-6-10(14(21)22)8-19(7-9)13(20)11-4-2-3-5-12(11)23-15(16,17)18/h2-5,9-10H,6-8H2,1H3,(H,21,22)
InChIKeyUUQTYIOIZWAART-UHFFFAOYSA-N
MW331.29 g/mol
LogP2.77
Rot. Bonds3

About 5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid

5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid (PubChem CID 122117455) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is 5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid
PubChem CID122117455
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Name5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C15H16F3NO4/c1-9-6-10(14(21)22)8-19(7-9)13(20)11-4-2-3-5-12(11)23-15(16,17)18/h2-5,9-10H,6-8H2,1H3,(H,21,22)
InChIKeyUUQTYIOIZWAART-UHFFFAOYSA-N
XLogP2.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-methoxyethoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119800
1-(2-hydroxy-3-methoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122117423
1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118890
(3S,4S)-4-methyl-1-[2-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxamide
CID 128988770
1-(2,6-dimethoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122117578
1-(5-fluoro-2-iodobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118403
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 172646299
5-methyl-1-(2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122119825
(4-hydroxypiperidin-1-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 111463148
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-[2-(trifluoromethoxy)phenyl]methanone
CID 121192039
5-methyl-1-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 122117997
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 110023701

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid (CID 122117455) is 5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2ccccc2OC(F)(F)F)C1.
What is the InChIKey of 5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is UUQTYIOIZWAART-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4/c1-9-6-10(14(21)22)8-19(7-9)13(20)11-4-2-3-5-12(11)23-15(16,17)18/h2-5,9-10H,6-8H2,1H3,(H,21,22).
What are the key properties of 5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid?
5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid has a molecular weight of 331.29 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122117455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).