1-[2,2-difluoro-2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid

C15H16F3NO3 — CID 122119811

IUPAC1-[2,2-difluoro-2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)C(F)(F)c2ccc(F)cc2)C1
InChIInChI=1S/C15H16F3NO3/c1-9-6-10(13(20)21)8-19(7-9)14(22)15(17,18)11-2-4-12(16)5-3-11/h2-5,9-10H,6-8H2,1H3,(H,20,21)
InChIKeySSVFBNJPWYSNKZ-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.49
Rot. Bonds3

About 1-[2,2-difluoro-2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid

1-[2,2-difluoro-2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122119811) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is 1-[2,2-difluoro-2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2,2-difluoro-2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122119811
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Name1-[2,2-difluoro-2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)C(F)(F)c2ccc(F)cc2)C1
InChIInChI=1S/C15H16F3NO3/c1-9-6-10(13(20)21)8-19(7-9)14(22)15(17,18)11-2-4-12(16)5-3-11/h2-5,9-10H,6-8H2,1H3,(H,20,21)
InChIKeySSVFBNJPWYSNKZ-UHFFFAOYSA-N
XLogP2.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,2-difluoro-2-phenylacetyl)azetidine-3-carboxylic acid
CID 171855291
5-methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122119751
1-[2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119547
5-methyl-1-(2,2,3,3-tetrafluoropropanoyl)piperidine-3-carboxylic acid
CID 122118908
1-[2-(4-fluorophenyl)butanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122117274
5-methyl-1-[2-(trifluoromethoxy)benzoyl]piperidine-3-carboxylic acid
CID 122117455
1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118292
1-(2,2-dimethyl-3-phenylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119697
1-[2-(2,5-difluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122118895
1-(5-fluoro-2-iodobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118403
1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118917
1-[2-(2-methoxyphenyl)-2-methylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119780

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-difluoro-2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2,2-difluoro-2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid (CID 122119811) is 1-[2,2-difluoro-2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2,2-difluoro-2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2,2-difluoro-2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)C(F)(F)c2ccc(F)cc2)C1.
What is the InChIKey of 1-[2,2-difluoro-2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is SSVFBNJPWYSNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO3/c1-9-6-10(13(20)21)8-19(7-9)14(22)15(17,18)11-2-4-12(16)5-3-11/h2-5,9-10H,6-8H2,1H3,(H,20,21).
What are the key properties of 1-[2,2-difluoro-2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid?
1-[2,2-difluoro-2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 315.29 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-difluoro-2-(4-fluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122119811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).