1-[1-(2,4-difluorophenyl)butylcarbamoyl]piperidine-4-carboxylic acid

C17H22F2N2O3 — CID 122006451

IUPAC1-[1-(2,4-difluorophenyl)butylcarbamoyl]piperidine-4-carboxylic acid
SMILESCCCC(NC(=O)N1CCC(C(=O)O)CC1)c1ccc(F)cc1F
InChIInChI=1S/C17H22F2N2O3/c1-2-3-15(13-5-4-12(18)10-14(13)19)20-17(24)21-8-6-11(7-9-21)16(22)23/h4-5,10-11,15H,2-3,6-9H2,1H3,(H,20,24)(H,22,23)
InChIKeyNZBLWLDTBLKKKN-UHFFFAOYSA-N
MW340.37 g/mol
LogP3.31
Rot. Bonds5

About 1-[1-(2,4-difluorophenyl)butylcarbamoyl]piperidine-4-carboxylic acid

1-[1-(2,4-difluorophenyl)butylcarbamoyl]piperidine-4-carboxylic acid (PubChem CID 122006451) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)butylcarbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)butylcarbamoyl]piperidine-4-carboxylic acid
PubChem CID122006451
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Name1-[1-(2,4-difluorophenyl)butylcarbamoyl]piperidine-4-carboxylic acid
SMILESCCCC(NC(=O)N1CCC(C(=O)O)CC1)c1ccc(F)cc1F
InChIInChI=1S/C17H22F2N2O3/c1-2-3-15(13-5-4-12(18)10-14(13)19)20-17(24)21-8-6-11(7-9-21)16(22)23/h4-5,10-11,15H,2-3,6-9H2,1H3,(H,20,24)(H,22,23)
InChIKeyNZBLWLDTBLKKKN-UHFFFAOYSA-N
XLogP3.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2,4-difluorophenyl)butylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977047
(3R)-N-[(1S)-1-(2,4-difluorophenyl)butyl]oxolane-3-carboxamide
CID 97098048
1-[(2,4-difluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16770140
1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002832
1-[1-(2,5-difluorophenyl)propylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122890
(3S)-N-[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
CID 99628195
1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904479
1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122009563
4-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 26753076
4-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 26753074
(3aS,8aR)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-6-carboxamide
CID 154760666
1-[1-(3-bromo-5-fluorophenyl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122010767

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)butylcarbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(2,4-difluorophenyl)butylcarbamoyl]piperidine-4-carboxylic acid (CID 122006451) is 1-[1-(2,4-difluorophenyl)butylcarbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)butylcarbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)butylcarbamoyl]piperidine-4-carboxylic acid is CCCC(NC(=O)N1CCC(C(=O)O)CC1)c1ccc(F)cc1F.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)butylcarbamoyl]piperidine-4-carboxylic acid?
The InChIKey is NZBLWLDTBLKKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c1-2-3-15(13-5-4-12(18)10-14(13)19)20-17(24)21-8-6-11(7-9-21)16(22)23/h4-5,10-11,15H,2-3,6-9H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 1-[1-(2,4-difluorophenyl)butylcarbamoyl]piperidine-4-carboxylic acid?
1-[1-(2,4-difluorophenyl)butylcarbamoyl]piperidine-4-carboxylic acid has a molecular weight of 340.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)butylcarbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122006451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).