1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid

C15H18F2N2O3 — CID 122090866

IUPAC1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
SMILESCC(F)(F)c1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C15H18F2N2O3/c1-15(16,17)11-5-2-6-12(8-11)18-14(22)19-7-3-4-10(9-19)13(20)21/h2,5-6,8,10H,3-4,7,9H2,1H3,(H,18,22)(H,20,21)
InChIKeyRMAPKAHFLURYBE-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.13
Rot. Bonds3

About 1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid

1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122090866) has the molecular formula C15H18F2N2O3 and a molecular weight of 312.32 g/mol. Its IUPAC name is 1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122090866
Molecular FormulaC15H18F2N2O3
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
SMILESCC(F)(F)c1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C15H18F2N2O3/c1-15(16,17)11-5-2-6-12(8-11)18-14(22)19-7-3-4-10(9-19)13(20)21/h2,5-6,8,10H,3-4,7,9H2,1H3,(H,18,22)(H,20,21)
InChIKeyRMAPKAHFLURYBE-UHFFFAOYSA-N
XLogP3.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 16777736
(3R)-1-[(3-acetylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512783
1-N-[3-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide
CID 5297464
(3S)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81125642
(3R)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121226
1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318366
(3S,4S)-1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122090871
1-[(3-propanoylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122087292
3-(methylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 62536564
1-[1-[(3-methylphenyl)carbamoyl]piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119355069
(3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512909
(3S)-1-(2,2-dimethylpropanoyl)-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 94857474

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid (CID 122090866) is 1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid is CC(F)(F)c1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is RMAPKAHFLURYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O3/c1-15(16,17)11-5-2-6-12(8-11)18-14(22)19-7-3-4-10(9-19)13(20)21/h2,5-6,8,10H,3-4,7,9H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid?
1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 312.32 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122090866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).