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

C27H28BrNO4 — CID 3408594

IUPAC1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(Br)c(C(c2ccc(-c3ccccc3)cc2)N2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C27H28BrNO4/c1-32-24-16-22(23(28)17-25(24)33-2)26(29-14-12-21(13-15-29)27(30)31)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,16-17,21,26H,12-15H2,1-2H3,(H,30,31)
InChIKeyAPHYKZKEAOZLDS-UHFFFAOYSA-N
MW510.43 g/mol
LogP6.02
Rot. Bonds7

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

1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3408594) has the molecular formula C27H28BrNO4 and a molecular weight of 510.43 g/mol. Its IUPAC name is 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID3408594
Molecular FormulaC27H28BrNO4
Molecular Weight510.43 g/mol
Exact Mass509.12
IUPAC Name1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cc(Br)c(C(c2ccc(-c3ccccc3)cc2)N2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C27H28BrNO4/c1-32-24-16-22(23(28)17-25(24)33-2)26(29-14-12-21(13-15-29)27(30)31)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,16-17,21,26H,12-15H2,1-2H3,(H,30,31)
InChIKeyAPHYKZKEAOZLDS-UHFFFAOYSA-N
XLogP6.02
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid
CID 3295348
1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4030407
1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4283453
1-[(2-bromo-4,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4991113
1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912641
1-[(4-ethylphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3921354
1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4000886
1-[(2-bromophenyl)-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid
CID 5138968
1-[(3,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 5032483
1-[(2-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4031510
1-[(2,4-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4022902
1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid
CID 4692670

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid (CID 3408594) is 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid is COc1cc(Br)c(C(c2ccc(-c3ccccc3)cc2)N2CCC(C(=O)O)CC2)cc1OC.
What is the InChIKey of 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is APHYKZKEAOZLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrNO4/c1-32-24-16-22(23(28)17-25(24)33-2)26(29-14-12-21(13-15-29)27(30)31)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,16-17,21,26H,12-15H2,1-2H3,(H,30,31).
What are the key properties of 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid?
1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 510.43 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3408594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).