1-[(4-bromophenyl)-(2,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid

C19H18BrCl2NO2 — CID 4019879

IUPAC1-[(4-bromophenyl)-(2,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(Br)cc2)c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C19H18BrCl2NO2/c20-14-5-3-12(4-6-14)18(16-8-7-15(21)10-17(16)22)23-9-1-2-13(11-23)19(24)25/h3-8,10,13,18H,1-2,9,11H2,(H,24,25)
InChIKeyUOKKNWBKIRNDEK-UHFFFAOYSA-N
MW443.17 g/mol
LogP5.64
Rot. Bonds4

About 1-[(4-bromophenyl)-(2,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid

1-[(4-bromophenyl)-(2,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 4019879) has the molecular formula C19H18BrCl2NO2 and a molecular weight of 443.17 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-(2,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)-(2,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
PubChem CID4019879
Molecular FormulaC19H18BrCl2NO2
Molecular Weight443.17 g/mol
Exact Mass440.99
IUPAC Name1-[(4-bromophenyl)-(2,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccc(Br)cc2)c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C19H18BrCl2NO2/c20-14-5-3-12(4-6-14)18(16-8-7-15(21)10-17(16)22)23-9-1-2-13(11-23)19(24)25/h3-8,10,13,18H,1-2,9,11H2,(H,24,25)
InChIKeyUOKKNWBKIRNDEK-UHFFFAOYSA-N
XLogP5.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.17
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-dichlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4541327
1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3946598
1-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 3465091
1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4588765
1-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5024363
1-[(4-chlorophenyl)-(2,4-difluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3428001
1-[1-(2,4-dichlorophenyl)propyl]piperidine-3-carboxylic acid
CID 3543654
1-[(4-chlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 5032269
1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3946600
1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4676977
1-[(4-bromophenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4266233
1-[(4-bromophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3963345

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)-(2,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)-(2,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid (CID 4019879) is 1-[(4-bromophenyl)-(2,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)-(2,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)-(2,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2ccc(Br)cc2)c2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 1-[(4-bromophenyl)-(2,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is UOKKNWBKIRNDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrCl2NO2/c20-14-5-3-12(4-6-14)18(16-8-7-15(21)10-17(16)22)23-9-1-2-13(11-23)19(24)25/h3-8,10,13,18H,1-2,9,11H2,(H,24,25).
What are the key properties of 1-[(4-bromophenyl)-(2,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid?
1-[(4-bromophenyl)-(2,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 443.17 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)-(2,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4019879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).