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

C22H26FNO5 — CID 3928362

IUPAC1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccc(OC)c(F)c2)N2CCCCC2C(=O)O)c(OC)c1
InChIInChI=1S/C22H26FNO5/c1-27-15-8-9-16(20(13-15)29-3)21(14-7-10-19(28-2)17(23)12-14)24-11-5-4-6-18(24)22(25)26/h7-10,12-13,18,21H,4-6,11H2,1-3H3,(H,25,26)
InChIKeyGZNWEVGKWFUBBS-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.88
Rot. Bonds7

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

1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3928362) has the molecular formula C22H26FNO5 and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3928362
Molecular FormulaC22H26FNO5
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccc(OC)c(F)c2)N2CCCCC2C(=O)O)c(OC)c1
InChIInChI=1S/C22H26FNO5/c1-27-15-8-9-16(20(13-15)29-3)21(14-7-10-19(28-2)17(23)12-14)24-11-5-4-6-18(24)22(25)26/h7-10,12-13,18,21H,4-6,11H2,1-3H3,(H,25,26)
InChIKeyGZNWEVGKWFUBBS-UHFFFAOYSA-N
XLogP3.88
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-chlorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4262373
1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3926081
1-[(2,4-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3579365
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 5137992
1-[(3-fluoro-4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 4202858
1-[(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4263028
1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3567444
1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4005342
1-[(2,5-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3323628
1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3945279
1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4027240
1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3934510

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 3928362) is 1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid is COc1ccc(C(c2ccc(OC)c(F)c2)N2CCCCC2C(=O)O)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is GZNWEVGKWFUBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO5/c1-27-15-8-9-16(20(13-15)29-3)21(14-7-10-19(28-2)17(23)12-14)24-11-5-4-6-18(24)22(25)26/h7-10,12-13,18,21H,4-6,11H2,1-3H3,(H,25,26).
What are the key properties of 1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 403.45 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3928362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).