1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid

C21H24FNO4 — CID 4238346

IUPAC1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2ccccc2F)N2CCCC(C(=O)O)C2)c(OC)c1
InChIInChI=1S/C21H24FNO4/c1-26-15-9-10-17(19(12-15)27-2)20(16-7-3-4-8-18(16)22)23-11-5-6-14(13-23)21(24)25/h3-4,7-10,12,14,20H,5-6,11,13H2,1-2H3,(H,24,25)
InChIKeyYBOJCRRWPKHJBG-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.73
Rot. Bonds6

About 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid

1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4238346) 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-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4238346
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(C(c2ccccc2F)N2CCCC(C(=O)O)C2)c(OC)c1
InChIInChI=1S/C21H24FNO4/c1-26-15-9-10-17(19(12-15)27-2)20(16-7-3-4-8-18(16)22)23-11-5-6-14(13-23)21(24)25/h3-4,7-10,12,14,20H,5-6,11,13H2,1-2H3,(H,24,25)
InChIKeyYBOJCRRWPKHJBG-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[(2,4-dimethoxyphenyl)-thiophen-2-ylmethyl]piperidine-3-carboxylic acid
CID 3347577
1-[(2,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3402819
1-[(2,4-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3969583
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 5137992
(3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 129460497
1-[(2-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3344126
1-[(2,4-dimethoxyphenyl)-thiophen-3-ylmethyl]piperidine-3-carboxylic acid
CID 5030213
1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5027828
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3973428
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3561006
1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066170

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid (CID 4238346) is 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid is COc1ccc(C(c2ccccc2F)N2CCCC(C(=O)O)C2)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is YBOJCRRWPKHJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-26-15-9-10-17(19(12-15)27-2)20(16-7-3-4-8-18(16)22)23-11-5-6-14(13-23)21(24)25/h3-4,7-10,12,14,20H,5-6,11,13H2,1-2H3,(H,24,25).
What are the key properties of 1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid?
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 373.42 g/mol, XLogP of 3.73, 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-3-carboxylic acid is sourced from PubChem (CID 4238346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).