1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid

C22H23BrF3NO3 — CID 4002773

IUPAC1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(c1ccccc1C(F)(F)F)N1CCCCC1C(=O)O
InChIInChI=1S/C22H23BrF3NO3/c1-2-30-19-11-10-14(23)13-16(19)20(27-12-6-5-9-18(27)21(28)29)15-7-3-4-8-17(15)22(24,25)26/h3-4,7-8,10-11,13,18,20H,2,5-6,9,12H2,1H3,(H,28,29)
InChIKeyQXFWWOCVWOCZNV-UHFFFAOYSA-N
MW486.33 g/mol
LogP5.90
Rot. Bonds6

About 1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid

1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 4002773) has the molecular formula C22H23BrF3NO3 and a molecular weight of 486.33 g/mol. Its IUPAC name is 1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID4002773
Molecular FormulaC22H23BrF3NO3
Molecular Weight486.33 g/mol
Exact Mass485.08
IUPAC Name1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(c1ccccc1C(F)(F)F)N1CCCCC1C(=O)O
InChIInChI=1S/C22H23BrF3NO3/c1-2-30-19-11-10-14(23)13-16(19)20(27-12-6-5-9-18(27)21(28)29)15-7-3-4-8-17(15)22(24,25)26/h3-4,7-8,10-11,13,18,20H,2,5-6,9,12H2,1H3,(H,28,29)
InChIKeyQXFWWOCVWOCZNV-UHFFFAOYSA-N
XLogP5.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.33
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3921062
1-[bis[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3912326
1-[(5-bromo-2-ethoxyphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 3943198
1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4023858
1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 3253425
1-[(2-bromo-4,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5212378
1-[(5-bromo-2-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 3899161
1-[(2-chlorophenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 3609146
1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 4308796
1-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3535700
1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4603741
1-[1-(5-bromo-2-ethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid
CID 4527178

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid (CID 4002773) is 1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is CCOc1ccc(Br)cc1C(c1ccccc1C(F)(F)F)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is QXFWWOCVWOCZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF3NO3/c1-2-30-19-11-10-14(23)13-16(19)20(27-12-6-5-9-18(27)21(28)29)15-7-3-4-8-17(15)22(24,25)26/h3-4,7-8,10-11,13,18,20H,2,5-6,9,12H2,1H3,(H,28,29).
What are the key properties of 1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid?
1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 486.33 g/mol, XLogP of 5.90, 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-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4002773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).