1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid

C20H21BrClNO3 — CID 4000886

IUPAC1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(c1ccc(Br)cc1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C20H21BrClNO3/c1-26-18-7-6-16(22)12-17(18)19(13-2-4-15(21)5-3-13)23-10-8-14(9-11-23)20(24)25/h2-7,12,14,19H,8-11H2,1H3,(H,24,25)
InChIKeyUNKSOHHKSICATQ-UHFFFAOYSA-N
MW438.75 g/mol
LogP5.00
Rot. Bonds5

About 1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4000886) has the molecular formula C20H21BrClNO3 and a molecular weight of 438.75 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4000886
Molecular FormulaC20H21BrClNO3
Molecular Weight438.75 g/mol
Exact Mass437.04
IUPAC Name1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(c1ccc(Br)cc1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C20H21BrClNO3/c1-26-18-7-6-16(22)12-17(18)19(13-2-4-15(21)5-3-13)23-10-8-14(9-11-23)20(24)25/h2-7,12,14,19H,8-11H2,1H3,(H,24,25)
InChIKeyUNKSOHHKSICATQ-UHFFFAOYSA-N
XLogP5.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.75
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912641
1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3946598
1-[(5-chloro-2-methoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4620642
1-[(5-chloro-2-methoxyphenyl)-(4-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662189
1-[(2-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4031510
1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid
CID 3295348
1-[(5-chloro-2-methoxyphenyl)-(2-chlorophenyl)methyl]piperidine-4-carboxylic acid
CID 3964114
1-[(5-chloro-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4007613
1-[(5-chloro-2-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 4284803
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5021326
1-[(5-chloro-2-methoxyphenyl)-(2,4-difluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4267034
1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662193

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 4000886) is 1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1ccc(Cl)cc1C(c1ccc(Br)cc1)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is UNKSOHHKSICATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClNO3/c1-26-18-7-6-16(22)12-17(18)19(13-2-4-15(21)5-3-13)23-10-8-14(9-11-23)20(24)25/h2-7,12,14,19H,8-11H2,1H3,(H,24,25).
What are the key properties of 1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 438.75 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4000886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).