1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid

C20H20F3NO3 — CID 5125904

IUPAC1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(F)cc1C(c1ccc(F)cc1F)N1CCCCC1C(=O)O
InChIInChI=1S/C20H20F3NO3/c1-27-18-8-6-12(21)10-15(18)19(14-7-5-13(22)11-16(14)23)24-9-3-2-4-17(24)20(25)26/h5-8,10-11,17,19H,2-4,9H2,1H3,(H,25,26)
InChIKeyBAYRBBGOLYMMRK-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.14
Rot. Bonds5

About 1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 5125904) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID5125904
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(F)cc1C(c1ccc(F)cc1F)N1CCCCC1C(=O)O
InChIInChI=1S/C20H20F3NO3/c1-27-18-8-6-12(21)10-15(18)19(14-7-5-13(22)11-16(14)23)24-9-3-2-4-17(24)20(25)26/h5-8,10-11,17,19H,2-4,9H2,1H3,(H,25,26)
InChIKeyBAYRBBGOLYMMRK-UHFFFAOYSA-N
XLogP4.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-fluoro-2-methoxyphenyl)-(2-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4032489
1-[(2,4-difluorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4260920
1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4023858
1-[(2,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3944924
1-[(5-fluoro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 3946960
1-[1-benzothiophen-2-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4986839
1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4603741
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 5137992
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3880673
1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4027240
1-[(2,4-difluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5018574
1-[(5-chloro-2-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4039276

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 5125904) is 1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid is COc1ccc(F)cc1C(c1ccc(F)cc1F)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is BAYRBBGOLYMMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-27-18-8-6-12(21)10-15(18)19(14-7-5-13(22)11-16(14)23)24-9-3-2-4-17(24)20(25)26/h5-8,10-11,17,19H,2-4,9H2,1H3,(H,25,26).
What are the key properties of 1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 379.38 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 5125904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).