1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid

C26H26BrNO3 — CID 4268195

IUPAC1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(Br)cc1C(c1ccc(-c2ccccc2)cc1)N1CCCCC1C(=O)O
InChIInChI=1S/C26H26BrNO3/c1-31-24-15-14-21(27)17-22(24)25(28-16-6-5-9-23(28)26(29)30)20-12-10-19(11-13-20)18-7-3-2-4-8-18/h2-4,7-8,10-15,17,23,25H,5-6,9,16H2,1H3,(H,29,30)
InChIKeyJSMLEZRTWMCYEL-UHFFFAOYSA-N
MW480.40 g/mol
LogP6.15
Rot. Bonds6

About 1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid

1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4268195) has the molecular formula C26H26BrNO3 and a molecular weight of 480.40 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4268195
Molecular FormulaC26H26BrNO3
Molecular Weight480.40 g/mol
Exact Mass479.11
IUPAC Name1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(Br)cc1C(c1ccc(-c2ccccc2)cc1)N1CCCCC1C(=O)O
InChIInChI=1S/C26H26BrNO3/c1-31-24-15-14-21(27)17-22(24)25(28-16-6-5-9-23(28)26(29)30)20-12-10-19(11-13-20)18-7-3-2-4-8-18/h2-4,7-8,10-15,17,23,25H,5-6,9,16H2,1H3,(H,29,30)
InChIKeyJSMLEZRTWMCYEL-UHFFFAOYSA-N
XLogP6.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.40
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4030407
1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3686880
1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4645105
1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid
CID 3295348
1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5108886
1-[(5-bromo-2-ethoxyphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 3943198
1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5040339
1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5031430
1-[(5-bromo-2-methoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5140001
1-[(5-chloro-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5129881
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3880673
1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3934510

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid (CID 4268195) is 1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid is COc1ccc(Br)cc1C(c1ccc(-c2ccccc2)cc1)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is JSMLEZRTWMCYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO3/c1-31-24-15-14-21(27)17-22(24)25(28-16-6-5-9-23(28)26(29)30)20-12-10-19(11-13-20)18-7-3-2-4-8-18/h2-4,7-8,10-15,17,23,25H,5-6,9,16H2,1H3,(H,29,30).
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid?
1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 480.40 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4268195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).