1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid

C21H24FNO4 — CID 5137992

IUPAC1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccccc2F)N2CCCCC2C(=O)O)c(OC)c1
InChIInChI=1S/C21H24FNO4/c1-26-14-10-11-16(19(13-14)27-2)20(15-7-3-4-8-17(15)22)23-12-6-5-9-18(23)21(24)25/h3-4,7-8,10-11,13,18,20H,5-6,9,12H2,1-2H3,(H,24,25)
InChIKeyXIYQKEUUTNNWJS-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.87
Rot. Bonds6

About 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid

1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 5137992) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
PubChem CID5137992
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccccc2F)N2CCCCC2C(=O)O)c(OC)c1
InChIInChI=1S/C21H24FNO4/c1-26-14-10-11-16(19(13-14)27-2)20(15-7-3-4-8-17(15)22)23-12-6-5-9-18(23)21(24)25/h3-4,7-8,10-11,13,18,20H,5-6,9,12H2,1-2H3,(H,24,25)
InChIKeyXIYQKEUUTNNWJS-UHFFFAOYSA-N
XLogP3.87
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3928362
1-[(2,4-dimethoxyphenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4018579
1-[(2,4-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3570235
1-[(4-chlorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4262373
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3880673
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4238346
1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5125904
1-[(2,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3579365
1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3686880
1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4023858
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4020341
1-[(5-chlorothiophen-2-yl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4679089

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid (CID 5137992) is 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid is COc1ccc(C(c2ccccc2F)N2CCCCC2C(=O)O)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is XIYQKEUUTNNWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-26-14-10-11-16(19(13-14)27-2)20(15-7-3-4-8-17(15)22)23-12-6-5-9-18(23)21(24)25/h3-4,7-8,10-11,13,18,20H,5-6,9,12H2,1-2H3,(H,24,25).
What are the key properties of 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid?
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 373.42 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 5137992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).