5-[4-(2,2-difluoroethyl)phenyl]-1-propanoylpiperidine-3-carboxylic acid

C17H21F2NO3 — CID 68761386

IUPAC5-[4-(2,2-difluoroethyl)phenyl]-1-propanoylpiperidine-3-carboxylic acid
SMILESCCC(=O)N1CC(C(=O)O)CC(c2ccc(CC(F)F)cc2)C1
InChIInChI=1S/C17H21F2NO3/c1-2-16(21)20-9-13(8-14(10-20)17(22)23)12-5-3-11(4-6-12)7-15(18)19/h3-6,13-15H,2,7-10H2,1H3,(H,22,23)
InChIKeyZMRVFEIHYWXRKC-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.92
Rot. Bonds5

About 5-[4-(2,2-difluoroethyl)phenyl]-1-propanoylpiperidine-3-carboxylic acid

5-[4-(2,2-difluoroethyl)phenyl]-1-propanoylpiperidine-3-carboxylic acid (PubChem CID 68761386) has the molecular formula C17H21F2NO3 and a molecular weight of 325.36 g/mol. Its IUPAC name is 5-[4-(2,2-difluoroethyl)phenyl]-1-propanoylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2,2-difluoroethyl)phenyl]-1-propanoylpiperidine-3-carboxylic acid
PubChem CID68761386
Molecular FormulaC17H21F2NO3
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name5-[4-(2,2-difluoroethyl)phenyl]-1-propanoylpiperidine-3-carboxylic acid
SMILESCCC(=O)N1CC(C(=O)O)CC(c2ccc(CC(F)F)cc2)C1
InChIInChI=1S/C17H21F2NO3/c1-2-16(21)20-9-13(8-14(10-20)17(22)23)12-5-3-11(4-6-12)7-15(18)19/h3-6,13-15H,2,7-10H2,1H3,(H,22,23)
InChIKeyZMRVFEIHYWXRKC-UHFFFAOYSA-N
XLogP2.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2,2-difluoroethylamino)-1-propanoylpiperidine-3-carboxylic acid
CID 83993007
1-(2-phenoxyacetyl)-5-phenylpiperidine-3-carboxylic acid
CID 42869303
3-[4-(2,2-difluoroethyl)phenyl]-5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
CID 123848208
1-[methyl(2-phenylethyl)carbamoyl]-5-phenylpiperidine-3-carboxylic acid
CID 69260657
1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608725
1-(2-cyclopropylacetyl)-5-(4-ethylphenyl)-N-phenylpiperidine-3-carboxamide
CID 46931307
1-[2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119547
5-[4-(difluoromethoxy)phenyl]-1-(1-oxo-1,4-thiazinane-4-carbonyl)piperidine-3-carboxylic acid
CID 58116579
5-(3,4-dimethoxyphenyl)-1-(ethylcarbamoyl)piperidine-3-carboxylic acid
CID 42865225
4-[[3-(4-ethylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024709
3-(4-cyclopropylphenyl)-2-fluoropropanoic acid
CID 81358375
1-[2-(4-chlorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119518

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2-difluoroethyl)phenyl]-1-propanoylpiperidine-3-carboxylic acid?
The IUPAC name of 5-[4-(2,2-difluoroethyl)phenyl]-1-propanoylpiperidine-3-carboxylic acid (CID 68761386) is 5-[4-(2,2-difluoroethyl)phenyl]-1-propanoylpiperidine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(2,2-difluoroethyl)phenyl]-1-propanoylpiperidine-3-carboxylic acid?
The canonical SMILES for 5-[4-(2,2-difluoroethyl)phenyl]-1-propanoylpiperidine-3-carboxylic acid is CCC(=O)N1CC(C(=O)O)CC(c2ccc(CC(F)F)cc2)C1.
What is the InChIKey of 5-[4-(2,2-difluoroethyl)phenyl]-1-propanoylpiperidine-3-carboxylic acid?
The InChIKey is ZMRVFEIHYWXRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO3/c1-2-16(21)20-9-13(8-14(10-20)17(22)23)12-5-3-11(4-6-12)7-15(18)19/h3-6,13-15H,2,7-10H2,1H3,(H,22,23).
What are the key properties of 5-[4-(2,2-difluoroethyl)phenyl]-1-propanoylpiperidine-3-carboxylic acid?
5-[4-(2,2-difluoroethyl)phenyl]-1-propanoylpiperidine-3-carboxylic acid has a molecular weight of 325.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2-difluoroethyl)phenyl]-1-propanoylpiperidine-3-carboxylic acid is sourced from PubChem (CID 68761386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).