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

C21H23F2NO4 — CID 5027828

IUPAC1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(C(c2ccc(F)cc2F)N2CCC(C(=O)O)CC2)c(OC)c1
InChIInChI=1S/C21H23F2NO4/c1-27-15-4-6-17(19(12-15)28-2)20(16-5-3-14(22)11-18(16)23)24-9-7-13(8-10-24)21(25)26/h3-6,11-13,20H,7-10H2,1-2H3,(H,25,26)
InChIKeyNWJXOTWAPQORIH-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.87
Rot. Bonds6

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

1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 5027828) has the molecular formula C21H23F2NO4 and a molecular weight of 391.41 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID5027828
Molecular FormulaC21H23F2NO4
Molecular Weight391.41 g/mol
Exact Mass391.16
IUPAC Name1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(C(c2ccc(F)cc2F)N2CCC(C(=O)O)CC2)c(OC)c1
InChIInChI=1S/C21H23F2NO4/c1-27-15-4-6-17(19(12-15)28-2)20(16-5-3-14(22)11-18(16)23)24-9-7-13(8-10-24)21(25)26/h3-6,11-13,20H,7-10H2,1-2H3,(H,25,26)
InChIKeyNWJXOTWAPQORIH-UHFFFAOYSA-N
XLogP3.87
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,4-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4015353
1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3567444
1-[(5-chloro-2-methoxyphenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4267034
1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4022902
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4238346
1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3927621
1-[1-(2,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066170
1-[(2,4-difluorophenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 5029274
1-[(2,4-difluorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4619215
1-[(2,4-difluorophenyl)-(5-ethylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3913755
1-[(2,4-difluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3887311
1-[(2,4-dimethylphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3566266

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 5027828) is 1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1ccc(C(c2ccc(F)cc2F)N2CCC(C(=O)O)CC2)c(OC)c1.
What is the InChIKey of 1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is NWJXOTWAPQORIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO4/c1-27-15-4-6-17(19(12-15)28-2)20(16-5-3-14(22)11-18(16)23)24-9-7-13(8-10-24)21(25)26/h3-6,11-13,20H,7-10H2,1-2H3,(H,25,26).
What are the key properties of 1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 391.41 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-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 5027828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).