1-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

C16H20F2N2O3 — CID 122103223

IUPAC1-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2ccccc2C(C)(F)F)C1
InChIInChI=1S/C16H20F2N2O3/c1-10-7-11(14(21)22)9-20(8-10)15(23)19-13-6-4-3-5-12(13)16(2,17)18/h3-6,10-11H,7-9H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyGMADIUOWCFWBIL-UHFFFAOYSA-N
MW326.34 g/mol
LogP3.37
Rot. Bonds3

About 1-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122103223) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is 1-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122103223
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Name1-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)Nc2ccccc2C(C)(F)F)C1
InChIInChI=1S/C16H20F2N2O3/c1-10-7-11(14(21)22)9-20(8-10)15(23)19-13-6-4-3-5-12(13)16(2,17)18/h3-6,10-11H,7-9H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyGMADIUOWCFWBIL-UHFFFAOYSA-N
XLogP3.37
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[2-(difluoromethylsulfanyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101912
1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122103113
1-[[2-(2,2-difluoroethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102580
1-(1-benzothiophen-3-ylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122102767
1-[(2,6-difluorophenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122101826
5-methyl-1-[[2-(morpholine-4-carbonyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122101998
5-methyl-1-[2-[2-(trifluoromethyl)phenoxy]ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122122695
1-(1H-indol-4-ylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122102272
1-[(2-methoxy-2-phenylpropyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122124047
5-methyl-1-[(1-methyl-5-phenylpyrazol-4-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122103131
1-[[2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102597
1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102324

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122103223) is 1-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)Nc2ccccc2C(C)(F)F)C1.
What is the InChIKey of 1-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is GMADIUOWCFWBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-10-7-11(14(21)22)9-20(8-10)15(23)19-13-6-4-3-5-12(13)16(2,17)18/h3-6,10-11H,7-9H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 1-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 326.34 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1,1-difluoroethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122103223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).