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

C22H26FNO5 — CID 3567444

IUPAC1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(C(c2ccc(OC)c(F)c2)N2CCC(C(=O)O)CC2)c(OC)c1
InChIInChI=1S/C22H26FNO5/c1-27-16-5-6-17(20(13-16)29-3)21(15-4-7-19(28-2)18(23)12-15)24-10-8-14(9-11-24)22(25)26/h4-7,12-14,21H,8-11H2,1-3H3,(H,25,26)
InChIKeyRIGTZJBMFDMMHC-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.74
Rot. Bonds7

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

1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3567444) 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-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3567444
Molecular FormulaC22H26FNO5
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(C(c2ccc(OC)c(F)c2)N2CCC(C(=O)O)CC2)c(OC)c1
InChIInChI=1S/C22H26FNO5/c1-27-16-5-6-17(20(13-16)29-3)21(15-4-7-19(28-2)18(23)12-15)24-10-8-14(9-11-24)22(25)26/h4-7,12-14,21H,8-11H2,1-3H3,(H,25,26)
InChIKeyRIGTZJBMFDMMHC-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4022902
1-[(2,4-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4015353
1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662193
1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5027828
1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3928362
1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3927621
1-[(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4554341
1-[(3-fluoro-4-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5177950
1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912641
1-[(4-methoxyphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3524719
1-[(2,5-dimethoxyphenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3281200
1-[(3-fluoro-4-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 4012387

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 3567444) is 1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1ccc(C(c2ccc(OC)c(F)c2)N2CCC(C(=O)O)CC2)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is RIGTZJBMFDMMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO5/c1-27-16-5-6-17(20(13-16)29-3)21(15-4-7-19(28-2)18(23)12-15)24-10-8-14(9-11-24)22(25)26/h4-7,12-14,21H,8-11H2,1-3H3,(H,25,26).
What are the key properties of 1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 403.45 g/mol, XLogP of 3.74, 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-4-carboxylic acid is sourced from PubChem (CID 3567444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).