1-[4-(difluoromethyl)benzoyl]piperidine-3,4-dicarboxylic acid

C15H15F2NO5 — CID 167916924

IUPAC1-[4-(difluoromethyl)benzoyl]piperidine-3,4-dicarboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc(C(F)F)cc2)CC1C(=O)O
InChIInChI=1S/C15H15F2NO5/c16-12(17)8-1-3-9(4-2-8)13(19)18-6-5-10(14(20)21)11(7-18)15(22)23/h1-4,10-12H,5-7H2,(H,20,21)(H,22,23)
InChIKeyQUUHCSAGSNLIHU-UHFFFAOYSA-N
MW327.28 g/mol
LogP1.87
Rot. Bonds4

About 1-[4-(difluoromethyl)benzoyl]piperidine-3,4-dicarboxylic acid

1-[4-(difluoromethyl)benzoyl]piperidine-3,4-dicarboxylic acid (PubChem CID 167916924) has the molecular formula C15H15F2NO5 and a molecular weight of 327.28 g/mol. Its IUPAC name is 1-[4-(difluoromethyl)benzoyl]piperidine-3,4-dicarboxylic acid.

Molecular Properties

Compound Name1-[4-(difluoromethyl)benzoyl]piperidine-3,4-dicarboxylic acid
PubChem CID167916924
Molecular FormulaC15H15F2NO5
Molecular Weight327.28 g/mol
Exact Mass327.09
IUPAC Name1-[4-(difluoromethyl)benzoyl]piperidine-3,4-dicarboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc(C(F)F)cc2)CC1C(=O)O
InChIInChI=1S/C15H15F2NO5/c16-12(17)8-1-3-9(4-2-8)13(19)18-6-5-10(14(20)21)11(7-18)15(22)23/h1-4,10-12H,5-7H2,(H,20,21)(H,22,23)
InChIKeyQUUHCSAGSNLIHU-UHFFFAOYSA-N
XLogP1.87
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylbenzoyl)piperidine-3,4-dicarboxylic acid
CID 115918184
(3R,4S)-4-hydroxy-1-(4-piperidin-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 164688368
1-(pyridine-3-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918253
[(3S)-3-fluoropyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 176746595
1-(furan-2-carbonyl)piperidine-3,4-dicarboxylic acid
CID 112568035
[(3R)-3-aminopyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone;hydrochloride
CID 119413093
1-(5-methylthiophene-2-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918252
1-(2-methylpyrazole-3-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918339
N-cyclopentyl-1-[4-(difluoromethyl)benzoyl]azetidine-3-sulfonamide
CID 136522204
(3-methylazetidin-1-yl)-(4-propan-2-ylphenyl)methanone
CID 176864535
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethyl)benzoyl]piperidine-3,4-dicarboxylic acid?
The IUPAC name of 1-[4-(difluoromethyl)benzoyl]piperidine-3,4-dicarboxylic acid (CID 167916924) is 1-[4-(difluoromethyl)benzoyl]piperidine-3,4-dicarboxylic acid.
What is the SMILES notation for 1-[4-(difluoromethyl)benzoyl]piperidine-3,4-dicarboxylic acid?
The canonical SMILES for 1-[4-(difluoromethyl)benzoyl]piperidine-3,4-dicarboxylic acid is O=C(O)C1CCN(C(=O)c2ccc(C(F)F)cc2)CC1C(=O)O.
What is the InChIKey of 1-[4-(difluoromethyl)benzoyl]piperidine-3,4-dicarboxylic acid?
The InChIKey is QUUHCSAGSNLIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO5/c16-12(17)8-1-3-9(4-2-8)13(19)18-6-5-10(14(20)21)11(7-18)15(22)23/h1-4,10-12H,5-7H2,(H,20,21)(H,22,23).
What are the key properties of 1-[4-(difluoromethyl)benzoyl]piperidine-3,4-dicarboxylic acid?
1-[4-(difluoromethyl)benzoyl]piperidine-3,4-dicarboxylic acid has a molecular weight of 327.28 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethyl)benzoyl]piperidine-3,4-dicarboxylic acid is sourced from PubChem (CID 167916924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).