1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid

C22H26FNO4 — CID 3975318

IUPAC1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(C(c2cccc(F)c2)N2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C22H26FNO4/c1-3-28-19-8-7-17(14-20(19)27-2)21(16-5-4-6-18(23)13-16)24-11-9-15(10-12-24)22(25)26/h4-8,13-15,21H,3,9-12H2,1-2H3,(H,25,26)
InChIKeyYTUPLXHAUYAYSM-UHFFFAOYSA-N
MW387.45 g/mol
LogP4.12
Rot. Bonds7

About 1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid

1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3975318) has the molecular formula C22H26FNO4 and a molecular weight of 387.45 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3975318
Molecular FormulaC22H26FNO4
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccc(C(c2cccc(F)c2)N2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C22H26FNO4/c1-3-28-19-8-7-17(14-20(19)27-2)21(16-5-4-6-18(23)13-16)24-11-9-15(10-12-24)22(25)26/h4-8,13-15,21H,3,9-12H2,1-2H3,(H,25,26)
InChIKeyYTUPLXHAUYAYSM-UHFFFAOYSA-N
XLogP4.12
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3522390
1-[(3,4-diethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4588207
1-[(3-fluoro-4-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4554341
1-[(5-bromo-2-ethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 5138377
1-[(3-ethoxy-4-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4259060
1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4213777
1-[(2,4-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4015353
1-[bis(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 3912751
1-[(3,4-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3673756
1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4283453
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
CID 3359268
1-[(3-ethoxy-4-methoxyphenyl)-(furan-2-yl)methyl]piperidine-4-carboxylic acid
CID 3877248

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid (CID 3975318) is 1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid is CCOc1ccc(C(c2cccc(F)c2)N2CCC(C(=O)O)CC2)cc1OC.
What is the InChIKey of 1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is YTUPLXHAUYAYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO4/c1-3-28-19-8-7-17(14-20(19)27-2)21(16-5-4-6-18(23)13-16)24-11-9-15(10-12-24)22(25)26/h4-8,13-15,21H,3,9-12H2,1-2H3,(H,25,26).
What are the key properties of 1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid?
1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 387.45 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3975318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).