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

C26H26BrNO3 — CID 3295348

IUPAC1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(Br)cc1C(c1ccc(-c2ccccc2)cc1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C26H26BrNO3/c1-31-24-12-11-22(27)17-23(24)25(28-15-13-21(14-16-28)26(29)30)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-12,17,21,25H,13-16H2,1H3,(H,29,30)
InChIKeyGJHWZPRGRARZEC-UHFFFAOYSA-N
MW480.40 g/mol
LogP6.01
Rot. Bonds6

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

1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3295348) 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-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3295348
Molecular FormulaC26H26BrNO3
Molecular Weight480.40 g/mol
Exact Mass479.11
IUPAC Name1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(Br)cc1C(c1ccc(-c2ccccc2)cc1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C26H26BrNO3/c1-31-24-12-11-22(27)17-23(24)25(28-15-13-21(14-16-28)26(29)30)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-12,17,21,25H,13-16H2,1H3,(H,29,30)
InChIKeyGJHWZPRGRARZEC-UHFFFAOYSA-N
XLogP6.01
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 ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid
CID 3408594
1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912641
1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4000886
1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid
CID 4692670
1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4268195
1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4283453
1-[(4-ethylphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3921354
1-[(2-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4031510
1-[(5-bromo-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-3-carboxylic acid
CID 4315687
1-[(2,5-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3877249
1-[(2,5-dimethoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4242263
1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3927621

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid (CID 3295348) is 1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid is COc1ccc(Br)cc1C(c1ccc(-c2ccccc2)cc1)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is GJHWZPRGRARZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO3/c1-31-24-12-11-22(27)17-23(24)25(28-15-13-21(14-16-28)26(29)30)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-12,17,21,25H,13-16H2,1H3,(H,29,30).
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid?
1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 480.40 g/mol, XLogP of 6.01, 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-4-carboxylic acid is sourced from PubChem (CID 3295348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).