1-[(2-fluorophenyl)methyl]-3-[[2-(2-methoxyphenyl)phenyl]methyl]piperidine-3-carboxylic acid

C27H28FNO3 — CID 110229392

IUPAC1-[(2-fluorophenyl)methyl]-3-[[2-(2-methoxyphenyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESCOc1ccccc1-c1ccccc1CC1(C(=O)O)CCCN(Cc2ccccc2F)C1
InChIInChI=1S/C27H28FNO3/c1-32-25-14-7-5-12-23(25)22-11-4-2-9-20(22)17-27(26(30)31)15-8-16-29(19-27)18-21-10-3-6-13-24(21)28/h2-7,9-14H,8,15-19H2,1H3,(H,30,31)
InChIKeyGZLWUCAYSYUJBO-UHFFFAOYSA-N
MW433.52 g/mol
LogP5.41
Rot. Bonds7

About 1-[(2-fluorophenyl)methyl]-3-[[2-(2-methoxyphenyl)phenyl]methyl]piperidine-3-carboxylic acid

1-[(2-fluorophenyl)methyl]-3-[[2-(2-methoxyphenyl)phenyl]methyl]piperidine-3-carboxylic acid (PubChem CID 110229392) has the molecular formula C27H28FNO3 and a molecular weight of 433.52 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-[[2-(2-methoxyphenyl)phenyl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-[[2-(2-methoxyphenyl)phenyl]methyl]piperidine-3-carboxylic acid
PubChem CID110229392
Molecular FormulaC27H28FNO3
Molecular Weight433.52 g/mol
Exact Mass433.21
IUPAC Name1-[(2-fluorophenyl)methyl]-3-[[2-(2-methoxyphenyl)phenyl]methyl]piperidine-3-carboxylic acid
SMILESCOc1ccccc1-c1ccccc1CC1(C(=O)O)CCCN(Cc2ccccc2F)C1
InChIInChI=1S/C27H28FNO3/c1-32-25-14-7-5-12-23(25)22-11-4-2-9-20(22)17-27(26(30)31)15-8-16-29(19-27)18-21-10-3-6-13-24(21)28/h2-7,9-14H,8,15-19H2,1H3,(H,30,31)
InChIKeyGZLWUCAYSYUJBO-UHFFFAOYSA-N
XLogP5.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methoxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63140979
1-[(2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137295
(3S)-1-[(2-fluorophenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609596
3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 102877482
(3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97146753
1-[(2,4-difluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137342
(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97148386
(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-[(2-pyrimidin-5-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609568
(3R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-[(2-pyridin-3-ylphenyl)methyl]piperidine-3-carboxamide
CID 92609565
1-[(2-fluorophenyl)methyl]-N-methyl-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232298
3-[(2-methylphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 56863920
1-(2-methoxybenzoyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 56918920

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[[2-(2-methoxyphenyl)phenyl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[[2-(2-methoxyphenyl)phenyl]methyl]piperidine-3-carboxylic acid (CID 110229392) is 1-[(2-fluorophenyl)methyl]-3-[[2-(2-methoxyphenyl)phenyl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-[[2-(2-methoxyphenyl)phenyl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-[[2-(2-methoxyphenyl)phenyl]methyl]piperidine-3-carboxylic acid is COc1ccccc1-c1ccccc1CC1(C(=O)O)CCCN(Cc2ccccc2F)C1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-[[2-(2-methoxyphenyl)phenyl]methyl]piperidine-3-carboxylic acid?
The InChIKey is GZLWUCAYSYUJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO3/c1-32-25-14-7-5-12-23(25)22-11-4-2-9-20(22)17-27(26(30)31)15-8-16-29(19-27)18-21-10-3-6-13-24(21)28/h2-7,9-14H,8,15-19H2,1H3,(H,30,31).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-[[2-(2-methoxyphenyl)phenyl]methyl]piperidine-3-carboxylic acid?
1-[(2-fluorophenyl)methyl]-3-[[2-(2-methoxyphenyl)phenyl]methyl]piperidine-3-carboxylic acid has a molecular weight of 433.52 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-[[2-(2-methoxyphenyl)phenyl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 110229392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).